| Year |
Citation |
Score |
| 2015 |
Contreras RH, Suardíaz R, Pérez C, Crespo-Otero R, San Fabián J, García de la Vega JM. Karplus Equation for (3)JHH Spin-Spin Couplings with Unusual (3)J(180°) < (3)J(0°) Relationship. Journal of Chemical Theory and Computation. 4: 1494-500. PMID 26621434 DOI: 10.1021/ct800145h |
0.38 |
|
| 2014 |
Contreras RH, Llorente T, Ducati LC, Tormena CF. Revisiting NMR through-space J(FF) spin-spin coupling constants for getting insight into proximate F---F interactions. The Journal of Physical Chemistry. A. 118: 5068-75. PMID 24935717 DOI: 10.1021/Jp501929T |
0.387 |
|
| 2014 |
Díez E, Esteban AL, San Fabián J, Galache MP, Casanueva J, Contreras RH. Intramolecular surfaces for vicinal proton-proton coupling constants 3 J HH Molecular Physics. 112: 2138-2154. DOI: 10.1080/00268976.2014.891768 |
0.315 |
|
| 2013 |
San Fabián J, GarcÃa de la Vega JM, SuardÃaz R, Fernández-Oliva M, Pérez C, Crespo-Otero R, Contreras RH. Computational NMR coupling constants: shifting and scaling factors for evaluating 1JCH. Magnetic Resonance in Chemistry : Mrc. 51: 775-87. PMID 24123317 DOI: 10.1002/mrc.4014 |
0.453 |
|
| 2013 |
Favaro DC, Contreras RH, Tormena CF. Unusual through-space, TS, pathway for the transmission of J(FHf) coupling: 2-fluorobenzaldehyde study case. The Journal of Physical Chemistry. A. 117: 7939-45. PMID 23895141 DOI: 10.1021/Jp402618C |
0.428 |
|
| 2013 |
Favaro DC, Contreras RH, Tormena CF. The electronic origin of unusually large (n)J(FN) coupling constants in some fluoroximes. Magnetic Resonance in Chemistry : Mrc. 51: 334-8. PMID 23554215 DOI: 10.1002/Mrc.3950 |
0.437 |
|
| 2012 |
Ducati LC, Contreras RH, Tormena CF. Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2J(FF) couplings. The Journal of Physical Chemistry. A. 116: 4930-3. PMID 22533483 DOI: 10.1021/Jp301912X |
0.445 |
|
| 2012 |
Contreras RH, Ducati LC, Tormena CF. Critical analysis of the through-space transmission of NMR JFH spin-spin coupling constants International Journal of Quantum Chemistry. 112: 3158-3163. DOI: 10.1002/QUA.24100 |
0.376 |
|
| 2011 |
Cormanich RA, Moreira MA, Freitas MP, Ramalho TC, Anconi CP, Rittner R, Contreras RH, Tormena CF. 1hJFH coupling in 2-fluorophenol revisited: is intramolecular hydrogen bond responsible for this long-range coupling? Magnetic Resonance in Chemistry : Mrc. 49: 763-7. PMID 22095853 DOI: 10.1002/Mrc.2838 |
0.499 |
|
| 2011 |
Favaro DC, Ducati LC, dos Santos FP, Contreras RH, Tormena CF. Stereochemical dependence of 3JCH coupling constants in 2-substituted 4-t-butyl-cyclohexanone and their alcohol derivatives. The Journal of Physical Chemistry. A. 115: 14539-45. PMID 22060817 DOI: 10.1021/Jp2083456 |
0.452 |
|
| 2011 |
Anizelli PR, Favaro DC, Contreras RH, Tormena CF. Effect of electronic interactions on NMR 1J(CF) and 2J(CF) couplings in cis- and trans-4-t-butyl-2-fluorocyclohexanones and their alcohol derivatives. The Journal of Physical Chemistry. A. 115: 5684-92. PMID 21563802 DOI: 10.1021/Jp202592C |
0.409 |
|
| 2011 |
Vilcachagua JD, Ducati LC, Rittner R, Contreras RH, Tormena CF. Experimental, SOPPA(CCSD), and DFT analysis of substitutent effects on NMR 1JCF coupling constants in fluorobenzene derivatives. The Journal of Physical Chemistry. A. 115: 1272-9. PMID 21280628 DOI: 10.1021/Jp110290B |
0.433 |
|
| 2011 |
Ghiviriga I, Zhang L, Martinez H, Contreras RH, Tormena CF, Nodin L, Dolbier WR. 19F chemical shifts, coupling constants and conformational preferences in monosubstituted perfluoroparacyclophanes. Magnetic Resonance in Chemistry : Mrc. 49: 93-105. PMID 21246624 DOI: 10.1002/Mrc.2713 |
0.384 |
|
| 2010 |
Contreras RH, dos Santos FP, Ducati LC, Tormena CF. Difference between ²JC2H3 and ²JC3H2 spin-spin couplings in heterocyclic five- and six-membered rings as a probe for studying σ-ring currents: a quantum chemical analysis. Magnetic Resonance in Chemistry : Mrc. 48: S151-8. PMID 21104760 DOI: 10.1002/Mrc.2669 |
0.423 |
|
| 2010 |
Contreras RH, Gotelli G, Ducati LC, Barbosa TM, Tormena CF. Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of (31)P lone pairs. The Journal of Physical Chemistry. A. 114: 1044-51. PMID 19928769 DOI: 10.1021/Jp908970F |
0.422 |
|
| 2010 |
CONTRERAS RH, FACELLI JC. ChemInform Abstract: Advances in Theoretical and Physical Aspects of Spin-Spin Coupling Constants Cheminform. 25: no-no. DOI: 10.1002/CHIN.199432307 |
0.364 |
|
| 2009 |
Neto AC, Ducati LC, Rittner R, Tormena CF, Contreras RH, Frenking G. Heavy Halogen Atom Effect on (13)C NMR Chemical Shifts in Monohalo Derivatives of Cyclohexane and Pyran. Experimental and Theoretical Study. Journal of Chemical Theory and Computation. 5: 2222-8. PMID 26616608 DOI: 10.1021/Ct800520W |
0.441 |
|
| 2009 |
Gauze GF, Basso EA, Contreras RH, Tormena CF. Effect of sulfur oxidation on the transmission mechanism of 4J(HH) NMR coupling constants in 1,3-dithiane. The Journal of Physical Chemistry. A. 113: 2647-51. PMID 19216509 DOI: 10.1021/Jp810981Z |
0.41 |
|
| 2009 |
Contreras RH, Provasi PF, dos Santos FP, Tormena CF. Stereochemical dependence of NMR geminal spin-spin coupling constants. Magnetic Resonance in Chemistry : Mrc. 47: 113-20. PMID 18991325 DOI: 10.1002/Mrc.2359 |
0.505 |
|
| 2009 |
Contreras RH, Suardíaz R, Pérez C, Crespo-Otero R, San Fabián J, de la Vega JMG. NMR spin-spin coupling constants and hyperconjugative interactions International Journal of Quantum Chemistry. 110: 532-539. DOI: 10.1002/QUA.22136 |
0.396 |
|
| 2008 |
Cunha Neto A, dos Santos FP, Contreras RH, Rittner R, Tormena CF. Analysis of the electronic origin of the 1JCH spin-spin coupling trend in 1-X-cyclopropanes: experimental and DFT study. The Journal of Physical Chemistry. A. 112: 11956-9. PMID 18950144 DOI: 10.1021/Jp8069805 |
0.481 |
|
| 2008 |
Pérez C, Suardíaz R, Ortiz PJ, Crespo-Otero R, Bonetto GM, Gavín JA, García de la Vega JM, San Fabián J, Contreras RH. On the unusual 2J(C2-H(f)) coupling dependence on syn/anti CHO conformation in 5-X-furan-2-carboxaldehydes. Magnetic Resonance in Chemistry : Mrc. 46: 846-50. PMID 18566984 DOI: 10.1002/mrc.2268 |
0.371 |
|
| 2008 |
Pedersoli S, Dos Santos FP, Rittner R, Contreras RH, Tormena CF. NMR spin-spin couplings involving nuclei in the neighborhood of a carbonyl group. 3JCH couplings in alpha-substituted acetamides. Magnetic Resonance in Chemistry : Mrc. 46: 202-5. PMID 18181244 DOI: 10.1002/Mrc.2158 |
0.42 |
|
| 2008 |
dos Santos FP, Tormena CF, Contreras RH, Rittner R, Magalhães A. The effect of carbonyl group in the asymmetry of 3,4JCH coupling constants in norbornanones. Magnetic Resonance in Chemistry : Mrc. 46: 107-9. PMID 18092306 DOI: 10.1002/Mrc.2154 |
0.467 |
|
| 2008 |
Krivdin LB, Contreras RH. ChemInform Abstract: Recent Advances in Theoretical Calculations of Indirect Spin-Spin Coupling Constants Cheminform. 39. DOI: 10.1002/CHIN.200820273 |
0.407 |
|
| 2007 |
Taurian OE, Contreras RH, De Kowalewski DG, Pérez JE, Tormena CF. Lone-Pair Orientation Effect of an α-Oxygen Atom on (1)JCC NMR Spin-Spin Coupling Constants in o-Substituted Phenols. Experimental and DFT Study. Journal of Chemical Theory and Computation. 3: 1284-94. PMID 26633202 DOI: 10.1021/ct7000396 |
0.354 |
|
| 2007 |
Krivdin LB, Khutsishvili SS, Shemyakina OA, Mal'kina AG, Trofimov BA, Contreras RH. Stereochemical study of iminodihydrofurans based on experimental measurements and SOPPA calculations of (13)C-(13)C spin-spin coupling constants. Magnetic Resonance in Chemistry : Mrc. 45: 758-65. PMID 17661430 DOI: 10.1002/mrc.2044 |
0.438 |
|
| 2007 |
Contreras RH, Esteban AL, Díez E, Lochert IJ, Della EW, Tormena CF. Experimental and DFT studies on the transmission mechanisms of analogous NMR JCH and JCC couplings in 1-X- and 1-X-3-methylbicyclo[1.1.1]-pentanes. Magnetic Resonance in Chemistry : Mrc. 45: 572-7. PMID 17534878 DOI: 10.1002/Mrc.2009 |
0.419 |
|
| 2007 |
Tormena CF, Vilcachagua JD, Karcher V, Rittner R, Contreras RH. Experimental and theoretical investigation of NMR 2JHH coupling constant on six-membered ring systems containing oxygen or sulfur atoms. Magnetic Resonance in Chemistry : Mrc. 45: 590-4. PMID 17534874 DOI: 10.1002/Mrc.2014 |
0.436 |
|
| 2007 |
Krivdin LB, Contreras RH. Recent Advances in Theoretical Calculations of Indirect Spin-Spin Coupling Constants Annual Reports On Nmr Spectroscopy. 61: 133-245. DOI: 10.1016/S0066-4103(07)61103-X |
0.399 |
|
| 2007 |
Suardíaz R, Pérez C, García de la Vega JM, Fabián JS, Contreras RH. Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine Chemical Physics Letters. 442: 119-123. DOI: 10.1016/J.CPLETT.2007.05.049 |
0.365 |
|
| 2006 |
Contreras RH, Esteban AL, Díez E, Della EW, Lochert IJ, Dos Santos FP, Tormena CF. Experimental and theoretical study of hyperconjugative interaction effects on NMR 1J(CH) scalar couplings. The Journal of Physical Chemistry. A. 110: 4266-75. PMID 16553380 DOI: 10.1021/Jp0555201 |
0.347 |
|
| 2006 |
Contreras RH, Esteban ÁL, DÍez E, Head NJ, Della EW. Transmission mechanisms of NMR long-range J(13C,19F) scalar couplings in 1-F,4-X-cubanes: a DFT and experimental study Molecular Physics. 104: 485-492. DOI: 10.1080/00268970500276499 |
0.329 |
|
| 2005 |
Díez E, Casanueva J, Fabián JS, Esteban AL, Galache MP, Barone V, Peralta JE, Contreras RH. Prediction of vicinal proton–proton coupling constants 3 J HH from density functional theory calculations Molecular Physics. 103: 1307-1326. DOI: 10.1080/00268970412331333131 |
0.677 |
|
| 2005 |
Contreras RH, Peralta JE, Barone V, Scuseria GE. Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes Advances in Quantum Chemistry. 48: 127-139. DOI: 10.1016/S0065-3276(05)48009-0 |
0.707 |
|
| 2005 |
Taurian OE, De Kowalewski DG, Pérez JE, Contreras RH. NMR J(13C,13C) spin–spin coupling constants in pyridine-carboxaldehydes. Experimental and DFT-B3LYP studies Journal of Molecular Structure. 754: 1-9. DOI: 10.1016/J.MOLSTRUC.2005.06.002 |
0.399 |
|
| 2004 |
de Kowalewski DG, Díez E, Esteban AL, Barone V, Peralta JE, Contreras RH. Substituent effects on scalar J(13C, 13C) couplings in pyrimidines. An experimental and DFT study. Magnetic Resonance in Chemistry : Mrc. 42: 938-43. PMID 15386555 DOI: 10.1002/Mrc.1426 |
0.645 |
|
| 2004 |
Contreras RH, Esteban AL, Díez E, Della EW, Lochert IJ. Influence of sigma-hyperconjugative interactions on 13C substituent chemical shifts: experimental and theoretical study in 1-X,3-CH3-bicyclo[1.1.1]pentanes. Magnetic Resonance in Chemistry : Mrc. 42: S202-6. PMID 15366055 DOI: 10.1002/mrc.1471 |
0.316 |
|
| 2004 |
Peralta JE, Barone V, Scuseria GE, Contreras RH. Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C(70). Journal of the American Chemical Society. 126: 7428-9. PMID 15198575 DOI: 10.1021/Ja048141E |
0.727 |
|
| 2004 |
Tormena CF, Rittner R, Contreras RH, Peralta JE. Anomeric Effect on Geminal and Vicinal JHH NMR Coupling Constants Journal of Physical Chemistry A. 108: 7762-7768. DOI: 10.1021/Jp047226Z |
0.7 |
|
| 2003 |
Zaccari D, Barone V, Peralta JE, Contreras RH, Taurian OE, Díez E, Esteban A. Solvent Effects on Nuclear Magnetic Resonance 2J(C,Hf) and 1J(C,Hf) Spin–Spin Coupling Constants in Acetaldehyde International Journal of Molecular Sciences. 4: 93-106. DOI: 10.3390/I4030093 |
0.715 |
|
| 2003 |
Barone V, Provasi PF, Peralta JE, Snyder JP, Sauer SPA, Contreras RH. Substituent Effects on Scalar2J(19F,19F) and3J(19F,19F) NMR Couplings: A Comparison of SOPPA and DFT Methods The Journal of Physical Chemistry A. 107: 4748-4754. DOI: 10.1021/Jp0300851 |
0.616 |
|
| 2003 |
Adcock W, Peralta JE, Contreras RH. Computation and analysis of 19F substituent chemical shifts of some bridgehead‐substituted polycyclic alkyl fluorides Magnetic Resonance in Chemistry. 41: 503-508. DOI: 10.1002/Mrc.1202 |
0.63 |
|
| 2002 |
Kurtkaya S, Barone V, Peralta JE, Contreras RH, Snyder JP. On the capriciousness of the FCCF Karplus curve. Journal of the American Chemical Society. 124: 9702-3. PMID 12175217 DOI: 10.1021/Ja0269136 |
0.595 |
|
| 2002 |
ZACCARI DG, SNYDER JP, PERALTA JE, TAURIAN OE, CONTRERAS RH, BARONE V. NaturalJcoupling (NJC) analysis of the electron lone pair effect on NMR couplings: 2. The anomeric effects on1J(C, H) couplings and its dependence on solvent Molecular Physics. 100: 705-715. DOI: 10.1080/00268970110091862 |
0.701 |
|
| 2002 |
Barone V, Peralta JE, Contreras RH, Snyder JP. DFT Calculation of NMRJFFSpin−Spin Coupling Constants in Fluorinated Pyridines The Journal of Physical Chemistry A. 106: 5607-5612. DOI: 10.1021/Jp020212D |
0.7 |
|
| 2002 |
Branda MM, Peralta JE, Castellani NJ, Contreras RH. Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide Surface Science. 504: 235-243. DOI: 10.1016/S0039-6028(02)01102-0 |
0.573 |
|
| 2002 |
Krivdin LB, Sauer SPA, Peralta JE, Contreras RH. Non‐empirical calculations of NMR indirect carbon–carbon coupling constants: 1. Three‐membered rings Magnetic Resonance in Chemistry. 40: 187-194. DOI: 10.1002/Mrc.989 |
0.685 |
|
| 2001 |
Peralta JE, Barone V, Contreras RH, Zaccari DG, Snyder JP. Through-bond and through-space J(FF) spin-spin coupling in peridifluoronaphthalenes: accurate DFT evaluation of the four contributions. Journal of the American Chemical Society. 123: 9162-3. PMID 11552825 DOI: 10.1021/Ja011164Y |
0.657 |
|
| 2001 |
Peralta JE, Barone V, Azúa MCRD, Contreras RH. Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants Molecular Physics. 99: 655-661. DOI: 10.1080/00268970010023426 |
0.68 |
|
| 2001 |
Esteban AL, Galache MP, Mora F, Díez E, Casanueva J, Fabián JS, Barone V, Peralta JE, Contreras RH. Vicinal NMR proton-proton coupling constants. An NBO analysis Journal of Physical Chemistry A. 105: 5298-5303. DOI: 10.1021/Jp0100811 |
0.688 |
|
| 2001 |
Barone V, Peralta JE, Contreras RH, Sosnin AV, Krivdin LB. Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: Part 1. The lone pair orientation effect of an α‐nitrogen atom on 1J(C,C) couplings Magnetic Resonance in Chemistry. 39: 600-606. DOI: 10.1002/Mrc.901 |
0.684 |
|
| 2001 |
Barone V, Peralta JE, Contreras RH. NMR 3J(C1,H3) couplings in 1‐X‐bicyclo[1.1.1]pentanes. FPT–DFT and NBO studies of hyperconjugative interactions and heavy atom substituent effects Journal of Computational Chemistry. 22: 1615-1621. DOI: 10.1002/Jcc.1117 |
0.714 |
|
| 2000 |
Peralta JE, Contreras RH, Snyder JP. Natural bond orbital dissection of fluorine–fluorine through-space NMR coupling (JF,F) in polycyclic organic molecules Chemical Communications. 2025-2026. DOI: 10.1039/B006283I |
0.669 |
|
| 2000 |
Contreras R. Angular dependence of spin–spin coupling constants Progress in Nuclear Magnetic Resonance Spectroscopy. 37: 321-425. DOI: 10.1016/S0079-6565(00)00027-3 |
0.371 |
|
| 2000 |
Contreras RH, Taurian OE, Ortiz FS, Peralta JE. The polar bond–polarizable bond interaction in 1-X,2-methoxy naphthalenes. An experimental and theoretical study Journal of Molecular Structure. 556: 263-273. DOI: 10.1016/S0022-2860(00)00642-6 |
0.653 |
|
| 2000 |
Peralta JE, Ruiz de Azúa MC, Contreras RH. On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 105: 165-168. DOI: 10.1007/S002140000198 |
0.678 |
|
| 2000 |
Della EW, Lochert IJ, Peralta JE, Contreras RH. A DFT/GIAO/NBO and experimental study of13C SCSs in 1-X-bicyclo[1.1.1]pentanes Magnetic Resonance in Chemistry. 38: 395-402. DOI: 10.1002/1097-458X(200006)38:6<395::Aid-Mrc656>3.0.Co;2-N |
0.668 |
|
| 1999 |
Peralta JE, Azúa MCRd, Contreras RH. Natural bond orbitals analysis of C–H⋯O interactions in NCH/H2O and NCH/OCH2, and their effect on nuclear magnetic shielding constants Journal of Molecular Structure-Theochem. 491: 23-31. DOI: 10.1016/S0166-1280(99)00027-5 |
0.592 |
|
| 1999 |
Afonin AV, Ferraro MB, Contreras RH, Facelli JC. Effect of intramolecular interaction between polar and polarizable bonds on13C shielding constants in different conformations of 2-methoxy- and 2-vinyloxynaphthalene molecules: Anab initio study Russian Chemical Bulletin. 48: 1054-1058. DOI: 10.1007/BF02496000 |
0.302 |
|
| 1999 |
Kowalewski DGd, Kowalewski VJ, Peralta JE, Eskuche G, Contreras RH, Esteban AL, Galache MP, Díez E. Intramolecular electric field effect on a 1J(C,H) NMR spin–spin coupling constant. an experimental and theoretical study Magnetic Resonance in Chemistry. 37: 227-231. DOI: 10.1002/(Sici)1097-458X(199903)37:3<227::Aid-Mrc438>3.0.Co;2-2 |
0.653 |
|
| 1999 |
Adcock W, Lünsmann D, Peralta JE, Contreras RH. DFT–GIAO and DFT–NBO studies of the origin of 19F NMR shielding effects in alkyl fluorides † Magnetic Resonance in Chemistry. 37: 167-172. DOI: 10.1002/(Sici)1097-458X(199903)37:3<167::Aid-Mrc422>3.0.Co;2-K |
0.568 |
|
| 1999 |
Peralta JE, Contreras RH, Taurian OE, Ortiz FS, Kowalewski DGd, Kowalewski VJ. Methyl β‐substituent effect on NMR 17O chemical shifts in two‐coordinated oxygen atoms: DFT GIAO and NBO and experimental studies Magnetic Resonance in Chemistry. 37: 31-35. DOI: 10.1002/(Sici)1097-458X(199901)37:1<31::Aid-Mrc396>3.0.Co;2-E |
0.55 |
|
| 1998 |
Ruiz de Azúa M, Giribet C, Vizioli C, Contreras R. Ab initio IPPP-CLOPPA approach to perform bond contribution analysis of NMR coupling constants: 1J(NH) in NH3 as a function of pyramidality Journal of Molecular Structure: Theochem. 433: 141-150. DOI: 10.1016/S0166-1280(98)00020-7 |
0.399 |
|
| 1998 |
Peralta JE, Azúa MCRD, Contreras RH. Electrostatic effect of the polar bond–polarizable bond interaction on 13C chemical shifts International Journal of Quantum Chemistry. 70: 105-112. DOI: 10.1002/(Sici)1097-461X(1998)70:1<105::Aid-Qua8>3.0.Co;2-Y |
0.606 |
|
| 1998 |
Giribet CG, de Az�a MCR, G�mez SB, Botek EL, Contreras RH, Adcock W, Della EW, Krstic AR, Lochert IJ. C3(SINGLE BOND)M? Bond contribution to polarizability tensor and3J(C1M?) NMR coupling constant in 1-X-3-M-bicyclo[1.1.1]pentanes Journal of Computational Chemistry. 19: 181-188. DOI: 10.1002/(Sici)1096-987X(19980130)19:2<181::Aid-Jcc10>3.0.Co;2-L |
0.304 |
|
| 1997 |
Afonin AV, Perez DE, Ruiz de Azua MC, Contreras RH, Lazzeretti P. Dependence of geminal1H−1H and31P−1H spin-spin coupling constants on the specific intramolecular C−H...X interaction Russian Chemical Bulletin. 46: 292-296. DOI: 10.1007/BF02494365 |
0.385 |
|
| 1997 |
Afonin AV, Peruchena NM, Sosa L, Contreras RH. Study of stereochemical dependences of the direct13C−1H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method Russian Chemical Bulletin. 46: 251-253. DOI: 10.1007/BF02494355 |
0.347 |
|
| 1996 |
Giribet CG, Vizioli CV, de Azúa MCR, Contreras RH, Dannenberg JJ, Masunov A. Proximity effects on nuclear spin–spin coupling constants. Part 2.—The electric field effect on1J(CH) couplings J. Chem. Soc., Faraday Trans.. 92: 3029-3033. DOI: 10.1039/Ft9969203029 |
0.343 |
|
| 1996 |
Aucar G, Botek E, Go´mez S, Sproviero E, Contreras R. RPA AM1 calculations of NMR spin-spin coupling constants: geminal119Sn119Sn couplings Journal of Organometallic Chemistry. 524: 1-7. DOI: 10.1016/S0022-328X(96)06411-X |
0.441 |
|
| 1996 |
Afonin AV, Vizioli C, de Azua Ruiz M, Contreras RH. Analysis of effect of specific C-H ...X interaction on the direct13C-1H spin-spin coupling constants based onab initio quantum-chemical calculations Russian Chemical Bulletin. 45: 1292-1295. DOI: 10.1007/BF01434199 |
0.414 |
|
| 1996 |
Della EW, Lochert IJ, Peruchena NM, Aucar GA, Contreras RH. Experimental and theoretical study of substituent effects on3J(13C1-1H) coupling constants in 1-X-bicyclo[1.1.1]pentanes Journal of Physical Organic Chemistry. 9: 168-178. DOI: 10.1002/(SICI)1099-1395(199603)9:3<168::AID-POC766>3.0.CO;2-V |
0.361 |
|
| 1996 |
Rae ID, Weigold JA, Kowalewski DGd, Biekofsky RR, Contreras RH. Relative Signs of Three‐Bond Fluorine–Carbon and Four‐Bond Fluorine–Hydrogen Couplings in 2‐Substituted Fluorobenzenes Magnetic Resonance in Chemistry. 34: 181-184. DOI: 10.1002/(Sici)1097-458X(199603)34:3<181::Aid-Omr853>3.0.Co;2-S |
0.35 |
|
| 1995 |
Lazzeretti P, Malagoli M, Zanasi R, Delia EW, Lochert IJ, Giribet CG, de Azúa MCR, Contreras RH. Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane J. Chem. Soc., Faraday Trans.. 91: 4031-4035. DOI: 10.1039/FT9959104031 |
0.433 |
|
| 1995 |
Peruchena N, Contreras R. Theoretical analysis of interactions affecting 1J (CH) NMR couplings in an sp3 hybridized carbon atom. Part 1. The exo-anomeric effect in 3-methoxy-1,2,4,5-tetroxane Journal of Molecular Structure: Theochem. 338: 25-30. DOI: 10.1016/0166-1280(94)04045-T |
0.313 |
|
| 1995 |
Peruchenaa N, Sosa L, Aucar G, Contreras R. RPA MNDO analysis of the dihedral angle dependence of vicinal J(SnSn) and J(SnC) NMR coupling constants Journal of Molecular Structure: Theochem. 330: 211-216. DOI: 10.1016/0166-1280(94)03841-8 |
0.394 |
|
| 1994 |
Vizioli C, Ruiz de Azua MC, Giribet CG, Contreras RH, Turi L, Dannenberg JJ, Rae ID, Weigold JA, Malagoli M. Proximity Effects on Nuclear Spin-Spin Coupling Constants. 1. J(CH) Couplings in the Vicinity of an Atom Bearing Lone Pairs The Journal of Physical Chemistry. 98: 8858-8861. DOI: 10.1021/J100087A007 |
0.413 |
|
| 1993 |
Della EW, Krivdin LB, Contreras RH, Pigou PE, Taylor DK. Empirical additivity of coupling pathways in bicycloalkanes Australian Journal of Chemistry. 46: 63-72. DOI: 10.1071/Ch9930063 |
0.537 |
|
| 1993 |
Contreras RH, Facelli JC. Advances in Theoretical and Physical Aspects of Spin-Spin Coupling Constants Annual Reports On Nmr Spectroscopy. 27: 255-356. DOI: 10.1016/S0066-4103(08)60269-0 |
0.331 |
|
| 1993 |
Contreras R, de Azúa M, Giribet C, Aucar G, de Bonczok R. Viewpoint 8 — polarization propagator analysis of spin-spin coupling constants Journal of Molecular Structure: Theochem. 284: 249-269. DOI: 10.1016/0166-1280(93)87009-3 |
0.359 |
|
| 1993 |
Rae ID, Weigold JA, Contreras RH, Biekofsky RR. Analysis of long-range through-space couplings via an intramolecular hydrogen bond Magnetic Resonance in Chemistry. 31: 836-840. DOI: 10.1002/Mrc.1260310909 |
0.374 |
|
| 1992 |
Rae ID, Weigold JA, Contreras RH, Yamamoto G. Signs of 19F-1H and 19F-13C spin-spin coupling constants mainly transmitted through space Magnetic Resonance in Chemistry. 30: 1047-1050. DOI: 10.1002/Mrc.1260301104 |
0.334 |
|
| 1991 |
Aucar GA, Contreras RH. New method to study spin-spin coupling constants involving heavy nuclei at the MNDO-RPA level with localized orbitals Journal of Magnetic Resonance (1969). 93: 413-418. DOI: 10.1016/0022-2364(91)90018-O |
0.365 |
|
| 1991 |
Cavasotto CN, Giribet CG, de Azúa MCR, Contreras RH. Exo-exo and endo-endo vicinal proton spin-spin coupling constants in norbornane and norbornene. An IPPP-CLOPPA analysis Journal of Computational Chemistry. 12: 141-146. DOI: 10.1002/JCC.540120202 |
0.38 |
|
| 1990 |
Aucar G, De Azúa M, Giribet C, Contreras R. Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes Journal of Molecular Structure: Theochem. 205: 79-88. DOI: 10.1016/0166-1280(90)85108-Y |
0.36 |
|
| 1990 |
Aucar G, Zunino V, Ferraro M, Giribet C, De Azúa M, Contreras R. Analysis of multipath transmission of spin-spin coupling constants in 1-X-bicycloalkanes Journal of Molecular Structure: Theochem. 205: 63-77. DOI: 10.1016/0166-1280(90)85107-X |
0.36 |
|
| 1990 |
Peruchena N, Aucar G, Contreras R. Large spin-dipolar long-range F-F coupling constants in conjugative compounds: their study using propagators Journal of Molecular Structure: Theochem. 210: 205-210. DOI: 10.1016/0166-1280(90)80043-N |
0.352 |
|
| 1990 |
Rgihini R, Giribet C, De Azua M, Contreras R. The use of the SPPA method for the semi-empirical analysis of indirect spin couplings in Si-containing compounds Journal of Molecular Structure: Theochem. 210: 199-204. DOI: 10.1016/0166-1280(90)80042-M |
0.325 |
|
| 1990 |
Pérez J, Ortiz F, Contreras R, Giribet C, De Azúa M. Analysis of the diamagnetic spin-orbital contribution to indirect nuclear spin-spin coupling constants Journal of Molecular Structure: Theochem. 210: 193-198. DOI: 10.1016/0166-1280(90)80041-L |
0.355 |
|
| 1990 |
Contreras R, Giribet C, De Azúa M, Cavasotto C, Aucar G, Krivdin L. Quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants Journal of Molecular Structure: Theochem. 210: 175-186. DOI: 10.1016/0166-1280(90)80039-Q |
0.358 |
|
| 1990 |
Diz AC, De Azua MCR, Giribet CG, Contreras RH. The use of localized molecular orbitals and the polarization propagator to identify transmission mechanisms in nuclear spin-spin couplings International Journal of Quantum Chemistry. 37: 663-677. DOI: 10.1002/QUA.560370505 |
0.353 |
|
| 1989 |
Krivdin L, Zinchenko S, Shcherbakov V, Kalabin G, Contreras R, Tufro M, Ruiz de Azua M, Giribet C. Theoretical and experimental study of the orientational nitrogen lone-pair effect on couplings in acetoxime Journal of Magnetic Resonance (1969). 84: 1-8. DOI: 10.1016/0022-2364(89)90002-4 |
0.362 |
|
| 1988 |
Aucar G, Giribet C, De Azúa M, Diz A, Contreras R. Analysis of the phosphorus lone-pair orientational effect on 31P13C couplings in 7-(phosphamethyl)norbornene Journal of Molecular Structure: Theochem. 164: 1-15. DOI: 10.1016/0166-1280(88)80001-0 |
0.343 |
|
| 1988 |
AUCAR GA, GIRIBET CG, RUIZ DE AZUA MC, DIZ AC, CONTRERAS RH. ChemInform Abstract: Analysis of the Phosphorus Lone-Pair Orientational Effect on 31P-13C Couplings in 7-(Phosphamethyl)norbornene Cheminform. 19. DOI: 10.1002/CHIN.198823044 |
0.325 |
|
| 1987 |
Rae ID, Staffa A, Diz AC, Giribet CG, de Azúa MCR, Contreras RH. Through-space transmission of 19F-13C coupling via an intermediate bond. An experimental and theoretical study Australian Journal of Chemistry. 40: 1923-1940. DOI: 10.1071/Ch9871923 |
0.532 |
|
| 1986 |
Contreras RH, Natiello MA, Tufró MF, Kowalewski DGd, Scuseria GE. The Indirect Through-Space Transmission of C—H Couplings Via an Intermediate Bond Zeitschrift FüR Physikalische Chemie. 267: 289-296. DOI: 10.1515/Zpch-1986-26733 |
0.492 |
|
| 1986 |
Balonga P, Kowalewski V, Contreras R. The sign of the four-bond FH coupling in methoxyflurane Spectrochimica Acta Part a: Molecular Spectroscopy. 42: 23-26. DOI: 10.1016/0584-8539(86)80125-8 |
0.367 |
|
| 1986 |
Engelmann AR, Natiello MA, Scuseria GE, Contreras RH. IPPP — A program for the RPA calculation of transmission mechanisms of spin-spin coupling constants Computer Physics Communications. 39: 409-420. DOI: 10.1016/0010-4655(86)90097-4 |
0.534 |
|
| 1986 |
Scuseria GE, Contreras RH. Ab initio calculations of through-space nuclear spin?spin coupling constants with theIPPP method International Journal of Quantum Chemistry. 30: 603-612. DOI: 10.1002/Qua.560300753 |
0.565 |
|
| 1986 |
Azua MCRD, Diz AC, Giribet CG, Contreras RH, Rae ID. A polarization propagator analysis of through‐space spin‐spin coupling constants: 19F‐19F couplings International Journal of Quantum Chemistry. 30: 585-601. DOI: 10.1002/Qua.560300752 |
0.351 |
|
| 1986 |
Contreras RH, de Azúa MCR, Giribet CG. Analysis of unusual13C77Se couplings in the13C NMR spectra of selenoimidates Magnetic Resonance in Chemistry. 24: 675-678. DOI: 10.1002/MRC.1260240809 |
0.34 |
|
| 1985 |
Susskind SM, Scuseria GE, Contreras RH. σ and π-transmitted Components of 15N-13C and 15Ν-1H spin-spin Coupling Constants as Calculated by the PRMO SCP INDO Method Zeitschrift FüR Physikalische Chemie. 266. DOI: 10.1515/Zpch-1985-26653 |
0.577 |
|
| 1985 |
Contreras R, Giribet C, Natiello M, Perez J, Rae I, Weigold J. Experimental and Theoretical-Study of Carbon-Fluorine Couplings in the NMR-Spectra of 2-Fluoroaryl Ketones Australian Journal of Chemistry. 38: 1779-1784. DOI: 10.1071/Ch9851779 |
0.533 |
|
| 1985 |
Natiello MA, Contreras RH, Gavarini HO, Rae ID. Transmission mechanisms of four-bond 19F19F coupling constants in fluoropropenes: A theoritical and experimental study Chemical Physics. 98: 279-287. DOI: 10.1016/0301-0104(85)80141-5 |
0.428 |
|
| 1985 |
CONTRERAS RH, NATIELLO MA, SCUSERIA GE. ChemInform Abstract: MECHANISMS WHICH PRODUCE SPIN-SPIN COUPLING IN NMR Chemischer Informationsdienst. 16. DOI: 10.1002/Chin.198528399 |
0.527 |
|
| 1984 |
Natiello M, Scuseria G, Contreras R. A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants Chemical Physics Letters. 108: 589-592. DOI: 10.1016/0009-2614(84)85060-5 |
0.582 |
|
| 1984 |
Natiello MA, Contreras RH. The through-space transmission of 13C19F coupling constants via an intermediate bond: A polarization propagator analysis Chemical Physics Letters. 104: 568-571. DOI: 10.1016/0009-2614(84)80028-7 |
0.314 |
|
| 1984 |
Facelli JC, Giribet CG, Contreras RH. A theoretical study of medium effects on the transmission mechanisms of the fermi contact term of spin-spin coupling constants in the acetamide molecule International Journal of Quantum Chemistry. 25: 515-525. DOI: 10.1002/QUA.560250307 |
0.39 |
|
| 1984 |
Contreras RH, Scuseria GE. Theoretical additivity in multipath13C,1H coupling constants Organic Magnetic Resonance. 22: 411-414. DOI: 10.1002/Mrc.1270220614 |
0.598 |
|
| 1983 |
Natiello M, Scuseria G, Contreras R. Transmission mechanisms of chalcogen—carbon coupling constants in selenophene and tellurophene according to the PRMO—SCPT—INDO method Journal of Molecular Structure: Theochem. 105: 233-236. DOI: 10.1016/0166-1280(83)80052-9 |
0.476 |
|
| 1983 |
Facelli J, Contreras R, de Kowalewski D, Kowalewski V, Piegaia R. The importance of the localization of the π-electron system on its ability to transmit the fermi contact term of HH coupling constants. A theoretical and experimental study Journal of Molecular Structure. 94: 163-172. DOI: 10.1016/0022-2860(83)90273-9 |
0.325 |
|
| 1983 |
Scuseria G, Facelli J, Contreras R, Engelmann A. Transmission of spin—spin coupling constants through different paths in bicyclo(2,2,1)heptane: their calculation using inner projections of the polarization propagator Chemical Physics Letters. 96: 560-562. DOI: 10.1016/0009-2614(83)80448-5 |
0.503 |
|
| 1983 |
Engelmann AR, Contreras RH. Transmission mechanisms of spin-spin coupling constants within theCHF approximation: Their study using inner projections of the polarization propagator International Journal of Quantum Chemistry. 23: 1033-1045. DOI: 10.1002/QUA.560230327 |
0.345 |
|
| 1983 |
FACELLI JC, CONTRERAS RH, DE KOWALEWSKI DG, KOWALEWSKI VJ, PIEGAIA RN. ChemInform Abstract: THE IMPORTANCE OF THE LOCALIZATION OF THE Π-ELECTRON SYSTEM ON ITS ABILITY TO TRANSMIT THE FERMI CONTACT TERM OF HYDROGEN-HYDROGEN COUPLING CONSTANTS. A THEORETICAL AND EXPERIMENTAL STUDY Chemischer Informationsdienst. 14. DOI: 10.1002/chin.198333052 |
0.32 |
|
| 1982 |
Engelmann AR, Scuseria GE, Contreras RH. The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants Journal of Magnetic Resonance (1969). 50: 21-29. DOI: 10.1016/0022-2364(82)90028-2 |
0.614 |
|
| 1982 |
Scuseria GE, Contreras RH. Calculations of spin-spin coupling constants with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions Chemical Physics Letters. 93: 425-428. DOI: 10.1016/0009-2614(82)83214-4 |
0.552 |
|
| 1982 |
Scuseria GE, Engelmann AR, Contreras RH. Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method Theoretica Chimica Acta. 61: 49-57. DOI: 10.1007/Bf00573864 |
0.593 |
|
| 1982 |
Facelli JC, Giribet CG, Contreras RH. The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. III—an INDO study of long-range FH couplings in fluorinated derivatives of toluene Organic Magnetic Resonance. 19: 138-143. DOI: 10.1002/MRC.1270190306 |
0.414 |
|
| 1981 |
Facelli JC, Contreras RH. Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants Journal of Molecular Structure: Theochem. 85: 99-106. DOI: 10.1016/0166-1280(81)85053-1 |
0.442 |
|
| 1981 |
Scuseria GE, Contreras RH. Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants Theoretica Chimica Acta. 59: 437-450. DOI: 10.1007/Bf02402405 |
0.569 |
|
| 1981 |
Engelmann AR, Contreras RH, Facelli JC. The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. I. The? and? contributions within the FPT INDO method Theoretica Chimica Acta. 59: 17-24. DOI: 10.1007/BF00574433 |
0.376 |
|
| 1981 |
Facelli JC, Contreras RH. Inclusion of hydrogenp orbitals in the semiempirical calculation ofNMR parameters. III:INDO CHF calculations of orbital and dipolar contributions to spin-spin coupling constants involving protons International Journal of Quantum Chemistry. 20: 909-919. DOI: 10.1002/QUA.560200414 |
0.422 |
|
| 1981 |
ENGELMANN AR, CONTRERAS RH, FACELLI JC. ChemInform Abstract: THE USE OF PARTIALLY RESTRICTED MOLECULAR ORBITALS TO INVESTIGATE TRANSMISSION MECHANISMS OF SPIN-SPIN COUPLING CONSTANTS. I. THE Σ AND Π CONTRIBUTIONS WITHIN THE FPT INDO METHOD Chemischer Informationsdienst. 12. DOI: 10.1002/CHIN.198133072 |
0.393 |
|
| 1980 |
Contreras RH, Kowalewski VJ. Four-bond interproton spin-spin coupling in pyridines Journal of Magnetic Resonance (1969). 39: 291-295. DOI: 10.1016/0022-2364(80)90137-7 |
0.438 |
|
| 1980 |
Scuseria GE, Contreras RH. Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants Theoretica Chimica Acta. 59: 437-450. DOI: 10.1007/BF00553399 |
0.568 |
|
| 1980 |
Facell JC, Contreras RH. Inclusion of hydrogenp orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin-spin coupling constants International Journal of Quantum Chemistry. 18: 1175-1185. DOI: 10.1002/QUA.560180506 |
0.41 |
|
| 1980 |
Contreras RH, Engelmann AR, Scuseria GE, Facelli JC. Influence of the INDO parameterization on the indirect spin-spin coupling constants as calculated by the FPT INDO method Organic Magnetic Resonance. 13: 137-142. DOI: 10.1002/Mrc.1270130216 |
0.6 |
|
| 1979 |
Facelli J, Contreras R, Scuseria G, Engelmann A. The contribution of molecular vibrations to calculated spin—spin coupling constants: A comparison of different commonly-used methods Journal of Molecular Structure. 57: 299-303. DOI: 10.1016/0022-2860(79)80255-0 |
0.493 |
|
| 1979 |
Contreras RH, de Kowalewski DG, Osella A. The effects of substituents on the5J long-range spin-spin coupling constants in substituted benzaldehydes Organic Magnetic Resonance. 12: 542-543. DOI: 10.1002/MRC.1270120907 |
0.385 |
|
| 1973 |
De Kowalewski D, Contreras R. Additivity of substituent effects on the proton-proton coupling constants of disubstituted pyridines Journal of Molecular Structure. 16: 451-457. DOI: 10.1016/0022-2860(73)80112-7 |
0.35 |
|
| 1972 |
Kowalewski V, Contreras R. The signs of the long-range spin-spin coupling constants in methyl pyridines as determined by the INDOR technique Journal of Magnetic Resonance (1969). 8: 101-113. DOI: 10.1016/0022-2364(72)90028-5 |
0.349 |
|
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