Patrick Chaquin, Ph.D. - Publications

Chemistry Université Pierre et Marie Curie, Paris, Île-de-France, France 
Theoretical Chemistry

68 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2014 Fourré I, Alvarez E, Chaquin P. Organohelium compounds: structures, stabilities and chemical bonding analyses. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 467-77. PMID 24488791 DOI: 10.1002/cphc.201300932  1
2013 Braïda B, Derat E, Chaquin P. Theoretical design of strong neutral radical-boron adducts: trisubstituted boranes as potential radical scavengers. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 2759-63. PMID 23824833 DOI: 10.1002/cphc.201300361  1
2012 Chaquin P, Gutlé C. One-, two-, and three-electron bonding: An "in vitro" theoretical study using noninteger nuclear charges evidences the crucial role of electronegativity in the strength of symmetrical bonds International Journal of Quantum Chemistry. 112: 2715-2723. DOI: 10.1002/qua.23292  1
2012 Chaquin P, Fuster F. Teaching organic chemistry using orbitals presentation of a database of molecular orbitals | Enseigner la chimie organique avec les orbitales présentation d'une base de données d'orbitales moléculaires Actualite Chimique. 37-44.  1
2012 Chaquin P. Relations between structure and pK A of acids. How to deal with relative acidity of mineral acids? | Relations entre la structure et le pK A des acides: Comment peut-on discuter de l'acidité relative des acides minéraux? Actualite Chimique. 37-41.  1
2011 Chaquin P. Small entertainment of chemistry-fiction: If we had been able to resolve the equation of Schrödinger, would not the modern chemistry have been deprived of invaluable concepts? | Petit divertissement de chimie-fiction: Si on avait pu résoudre l'équation de Schrödinger, la chimie moderne n'aurait-elle pas été privée de précieux concepts? Actualite Chimique. 36-39.  1
2009 Dumont E, Chaquin P. Inductive effects on proton affinity of benzene derivatives: analysis using fictitious hydrogen atoms. The Journal of Physical Chemistry. A. 113: 2990-4. PMID 19243120 DOI: 10.1021/jp806871r  1
2009 Rudler H, Parlier A, Hamon L, Herson P, Chaquin P, Daran JC. Straightforward access to tetrahydropyridine and piperidine-fused fluorolactones from pyridines and bis(trimethylsilyl)ketene acetals Tetrahedron. 65: 5552-5562. DOI: 10.1016/j.tet.2009.02.086  1
2008 Chaquin P. Absolute electronegativity and hardness: An analogy with classical electrostatics suggests an interpretation of the Parr 'electrophilicity index' as a 'global energy index' leading to the 'minimum electrophilicity principle' Chemical Physics Letters. 458: 231-234. DOI: 10.1016/j.cplett.2008.04.087  1
2008 Baki S, Maddaluno J, Derdour A, Chaquin P. Diels-Alder reactions of symmetrically 1,4-disubstituted dienes: Theoretical study on the influence of the configuration of the double bonds on the regioand endoselectivity European Journal of Organic Chemistry. 3200-3208. DOI: 10.1002/ejoc.200701082  1
2008 Rudler H, Aldeco-Pérez E, Parlier A, Álvarez C, Chaquin P, Herson P, Toscano A, Ramírez-Apan MT. γ-Lactones upon double nucleophilic additions of bis (TMS) ketene acetals to π-systems and access to new-towards cancer cells cytotoxic-endoperoxide lactones Journal of the Mexican Chemical Society. 52: 145-174.  1
2007 Dumont E, Chaquin P. Investigation of pure inductive effects on benzene ring by 13C NMR chemical shifts: A theoretical study using fictitious nuclear charges of hydrogen atoms ('H* method') Chemical Physics Letters. 435: 354-357. DOI: 10.1016/j.cplett.2006.12.084  1
2007 Chaquin P, Chevreau H. Theoretical study of one-electron bonds in a series of high-spin lithium-beryllium-hydrogen clusters: "Valence shell single-electron repulsion" rule and electron localization function analysis International Journal of Quantum Chemistry. 107: 72-80. DOI: 10.1002/qua.21020  1
2006 Schriver A, Schriver-Mazzuoli L, Chaquin P, Dumont E. FTIR and ab initio study of the 1/1 complex between water and carbon dioxide in solid nitrogen. The Journal of Physical Chemistry. A. 110: 51-6. PMID 16392839 DOI: 10.1021/jp0581328  1
2006 Dumont E, Chaquin P. Diels-Alder reaction: A theoretical comprehensive study of substituent effects using the 'H* method' Journal of Molecular Structure: Theochem. 758: 161-167. DOI: 10.1016/j.theochem.2005.10.026  1
2006 Xu Y, Rudler H, Denise B, Parlier A, Chaquin P, Herson P. Lactones from lactones: regio and diastereoselective double dinucleophilic additions of bis(OTMS) ketene acetals to pyridines Tetrahedron Letters. 47: 4541-4544. DOI: 10.1016/j.tetlet.2006.05.004  1
2006 Chaquin P. Absolute electronegativity, absolute hardness and frontier orbitals: Theoretical and experimental landmarks for molecular chemistry | Électronégativité absolue, dureté absolue et orbitales frontalières: Des repères théoriques et expérimentaux pour la chimie moléculaire Actualite Chimique. 44-51.  1
2004 Scemama A, Chaquin P, Caffarel M. Electron pair localization function: a practical tool to visualize electron localization in molecules from quantum Monte Carlo data. The Journal of Chemical Physics. 121: 1725-35. PMID 15260722 DOI: 10.1063/1.1765098  1
2004 Dumont E, Chaquin P. The H* method: Hydrogen atoms with a fictitious nuclear charge. A versatile theoretical tool for study of atom and group properties as substituents: Electronegativity and partition of σ and π contributions Journal of Molecular Structure: Theochem. 680: 99-106. DOI: 10.1016/j.theochem.2004.05.003  1
2004 Chaquin P, Scemama A. Theoretical study of the electrocyclization product of butadiyne: Structure, stability and possible formations Chemical Physics Letters. 394: 244-249. DOI: 10.1016/j.cplett.2004.06.106  1
2003 Girard Y, Chaquin P. Addition reactions of 1D and 3P atomic oxygen with acetylene. Potential energy surfaces and stability of the primary products. Is oxirene only a triplet molecule? A theoretical study Journal of Physical Chemistry A. 107: 10462-10470. DOI: 10.1021/jp021962q  1
2003 Shindo F, Benilan Y, Guillemin JC, Chaquin P, Jolly A, Raulin F. Ultraviolet and infrared spectrum of C6H2 revisited and vapor pressure curve in Titan's atmosphere Planetary and Space Science. 51: 9-17. DOI: 10.1016/S0032-0633(02)00151-4  1
2002 Scemama A, Chaquin P, Gazeau MC, Bénilan Y. Theoretical study of the structure and properties of polyynes and monocyano- and dicyanopolyynes: Predictions for long chain compounds Journal of Physical Chemistry A. 106: 3828-3837. DOI: 10.1021/jp013043q  1
2002 Scemama A, Chaquin P, Gazeau MC, Bénilan Y. Semi-empirical calculation of electronic absorption wavelengths of polyynes, monocyano- and dicyanopolyynes. Predictions for long chain compounds and carbon allotrope carbyne Chemical Physics Letters. 361: 520-524. DOI: 10.1016/S0009-2614(02)00988-0  1
2002 Blasco T, Bonneviot L, Li XW, Che M, Chaquin P, Clerjaud B, Sojka Z. Electron paramagnetic resonance investigations of CO adsorption on RuY zeolite Bulletin of the Polish Academy of Sciences, Technical Sciences. 50: 267-279.  1
2001 Vuitton V, Scemama A, Gazeau MC, Chaquin P, Benilan Y. IR and UV spectroscopic data for polyynes: predictions for long carbon chain compounds in Titan's atmosphere. Advances in Space Research : the Official Journal of the Committee On Space Research (Cospar). 27: 283-8. PMID 11605643 DOI: 10.1016/S0273-1177(01)00059-X  1
2001 Garrot JM, Lepetit C, Che M, Chaquin P. Modeling of the tridentate amorphous silica ligand Journal of Physical Chemistry A. 105: 9445-9453. DOI: 10.1021/jp011329p  1
2001 Shindo F, Bénilan Y, Chaquin P, Guillemin JC, Jolly A, Raulin F. IR spectrum of C8H2: Integrated band intensities and some observational implications Journal of Molecular Spectroscopy. 210: 191-195. DOI: 10.1006/jmsp.2001.8459  1
2001 Cottin H, Gazeau MC, Chaquin P, Raulin F, Bénilan Y. Experimental and theoretical studies on the gas/solid/gas transformation cycle in extraterrestrial environments Journal of Geophysical Research E: Planets. 106: 33325-33332.  1
2001 Girard Y, Chaquin P. Effects of halogen substituents on the conformations of vinyl alcohol and vinyl thiol : A theoretical study Advances in Quantum Chemistry. 40: 161-177.  0.88
2001 Chaquin P, Costa D, Lepetit C, Che M. Structure and bonding in a series of neutral and cationic transition metal-benzene η 6 complexes [M(η 6-C 6H 6)] n+ (M = Ti, V, Cr, Fe, Co, Ni, and Cu). Correlation of charge transfer with the bathochromic shift of the E 1 ring vibration Journal of Physical Chemistry A. 105: 4541-4545.  1
1999 Schriver A, Schriver-Mazzuoli L, Chaquin P, Bahou M. Infrared Spectra of Matrix-Isolated [OC ⋯ X2] and [CO ⋯ X2] Complexes (X = Cl, Br) and ab Initio Calculations Journal of Physical Chemistry A. 103: 2624-2631.  1
1999 Fourré I, Silvi B, Chaquin P, Sevin A. Electron localization function comparative study of ground state, triplet state, radical anion, and cation in model carbonyl and imine compounds Journal of Computational Chemistry. 20: 897-910.  1
1998 Kazansky LP, Chaquin P, Fournier M, Hervé G. Analysis of 18;W and 17O NMR chemical shifts in polyoxometalates by extended Hückel mo calculations Polyhedron. 17: 4353-4364.  1
1998 Chaquin P, Alikhani ME, Bahou M, Schriver-Mazzuoli L, Schriver A. Experimental and theoretical study of the XYO (X, Y = Cl, Br) light-induced interconversion in argon matrix Journal of Physical Chemistry A. 102: 8222-8229.  1
1998 Hallou A, Schriver-Mazzuoli L, Schriver A, Chaquin P. Matrix photochemistry of nitrosyl chloride.: Interconversion of ClNO and ClON species by irradiation and tunneling effect Chemical Physics. 237: 251-264.  1
1997 Pugnaud S, Masure D, Hallé JC, Chaquin P. Inverse Electron Demand Diels-Alder Reactions: Cycloaddition of Enol Ethers and Enamines with 4-Substituted 6-Nitrobenzofuroxans and a Nitroethylene Model. An ab Initio and Semiempirical Theoretical Study Journal of Organic Chemistry. 62: 8687-8692.  1
1997 Bahou M, Schriver-Mazzuoli L, Schriver A, Chaquin P. Structure and selective visible photodissociation of the O3:Br2 and O3:BrCl complexes: An infrared matrix isolation and ab initio study Chemical Physics. 216: 105-118.  1
1996 Pettersen MV, Schriver-Mazzuoli L, Schriver A, Chaquin P, Lasson E. Reactions of O(1D) oxygen atom with 1,1,1-trichloroethane in solid argon Chemical Physics. 204: 115-127. DOI: 10.1016/0301-0104(95)00421-1  1
1996 Chaquin P, Bahou M, Schriver A, Schriver L. Structure and properties of X2O and XYO (X, Y = Cl, Br) molecules: DFT vs. 'classical' ab initio calculations Chemical Physics Letters. 256: 609-615. DOI: 10.1016/0009-2614(96)00493-9  1
1996 Moulin V, Schriver A, Schriver-Mazzuoli L, Chaquin P. Infrared spectrum of 2,2,2-trichloroethanol isolated in gas matrices. Ab initio optimization of conformers and potential energy calculations Chemical Physics Letters. 263: 423-428.  1
1996 Chaquin P, Gherbi A, Masure D, Sevin A. A theoretical study of singlet and triplet phosphinidenes PAX3 (A = C, Si; X = H, F) and their rearrangement to phosphaethenes XPAX2 Journal of Molecular Structure: Theochem. 369: 85-92.  1
1995 Chaquin P, Gherbi A. Closed-shell vs diradical states of bis(methylene)phosphorane. Is the phosphirane-bis(methylene)phosphorane interconversion a pericyclic reaction? A theoretical study Journal of Organic Chemistry. 60: 3723-3730.  1
1994 Carniato S, Dufour G, Rochet F, Roulet H, Chaquin P, Giessner-Prettre C. Theory assisted interpretation of copper phthalocyanine core levels XPS spectra Journal of Electron Spectroscopy and Related Phenomena. 67: 189-209. DOI: 10.1016/0368-2048(93)02023-F  1
1994 Sevin A, Gherbi A, Chaquin P. Bridged versus classical structures in boron-substituted phosphinidenes. A theoretical study of singlet and triplet low energy species Chemical Physics Letters. 223: 227-232. DOI: 10.1016/0009-2614(94)00444-7  1
1993 Chaquin P, Gherbi A. Structure and ring cleavages of the phosphirane cation: A theoretical ab initio SCF-CI study Journal of Organic Chemistry. 58: 1379-1384.  1
1993 Che M, Masure D, Chaquin P. Theoretical study of the formation of oxide-supported metal particles: Strength of the chemical glue as represented by transition metal ions at the metal-oxide interface Journal of Physical Chemistry. 97: 9022-9027.  1
1991 Armand J, Bellec C, Boulares L, Chaquin P, Masure D, Pinson J. Electrochemical and chemical reduction of furopyrazines, thienopyrazines, furoquinoxalines, and thienoquinoxalines Journal of Organic Chemistry. 56: 4840-4845.  1
1990 Chaquin P, Sevin A, Papakondylis A. Quenching of the 3P and 1P states of Mg by acetylene and possible formation of vinylidene. A theoretical ab initio SCF CI study Chemical Physics. 143: 39-45. DOI: 10.1016/0301-0104(90)85004-G  1
1990 Sevin A, Chaquin P, Papakondylis A. A mechanistic study of the physical quenching of Mg* by C2H2. Comparison of adiabatic and diabatic potential energy surfaces Chemical Physics Letters. 174: 185-190. DOI: 10.1016/0009-2614(90)80104-L  1
1990 Chaquin P, Papakondylis A, Giessner-Prettre C, Sevin A. Theoretical study of the quenching of the low-lying excited states of Li and Mg by CH4 Journal of Physical Chemistry. 94: 7352-7357.  1
1989 Masure D, Chaquin P, Louis C, Che M, Fournier M. Polyoxometallates as models for oxide catalysts. Part II. Theoretical semi-empirical approach to the influence of the inner and outer Mo coordination spheres on the electronic levels of polyoxomolybdates Journal of Catalysis. 119: 415-425. DOI: 10.1016/0021-9517(89)90171-1  1
1989 Fournier M, Louis C, Che M, Chaquin P, Masure D. Polyoxometallates as models for oxide catalysts. Part I. An UV-visible reflectance study of polyoxomolybdates: Influence of polyhedra arrangement on the electronic transitions and comparison with supported molybdenum catalysts Journal of Catalysis. 119: 400-414. DOI: 10.1016/0021-9517(89)90170-X  1
1988 Chaquin P, Sevin A. Potential energy surfaces of Mg+N2 and quenching of the 3P and 1P states of Mg. A theoretical ab initio SCF CI study Chemical Physics. 123: 351-357. DOI: 10.1016/0301-0104(88)87045-9  1
1988 Sevin A, Chaquin P, Hamon L, Hiberty PC. Quenching of Li* by N2: A dual theoretical MO-CI and VB investigation of the role of ionic and covalent surfaces Journal of the American Chemical Society. 110: 5681-5686.  1
1987 Chaquin P. Ground- and excited (3s13p1)-state reactivity of Mg with HF: A theoretical ab initio SCF-CI study Journal of Physical Chemistry. 91: 1440-1443.  1
1985 Sevin A, Chaquin P. A theoretical ab initio SCF CI investigation of the Na + H2 reaction: The possibility of new photoreactive channels in the 4 eV region Chemical Physics. 93: 49-61. DOI: 10.1016/0301-0104(85)85048-5  1
1985 Chaquin P, Sevin A, Yu HT. Comparison of the activation of small covalent molecules by transition dimetals and monometals: a theoretical semi-empirical study Journal of Molecular Structure: Theochem. 22: 121-131. DOI: 10.1016/0166-1280(85)85059-4  1
1985 Chaquin P, Sevin A, Yu H. Triplet vs. singlet reactivity of 3s13p1 states of Mg on H2. A theoretical ab initio SCF-CI investigation Journal of Physical Chemistry. 89: 2813-2818.  1
1984 Desbene PL, Richard D, Cherton JC, Chaquin P. Etude de la reactivite de l'ion azoture vis a vis de cations heterocycliques-II. Inhibition de la formation d'azides covalents par un complexe pyrylium-azoture constituant un "cul de sac" reactionnel. approche theorique Tetrahedron. 40: 3549-3558. DOI: 10.1016/S0040-4020(01)91507-8  0.88
1984 Sevin A, Hengtai Y, Chaquin P. Theoretical semi-empirical study of concerted oxidative additions to dinuclear complexes Journal of Organometallic Chemistry. 262: 391-405. DOI: 10.1016/S0022-328X(00)99166-6  1
1982 Sevin A, Chaquin P. Photochemical three-membered-ring cleavage of α-cyclopropyl ketones: A theoretical study Journal of Organic Chemistry. 47: 4145-4152.  1
1981 Sevin A, Fazilleau E, Chaquin P. Etude theorique des ruptures thermique et photochimique de la cyclopropanone Tetrahedron. 37: 3831-3837. DOI: 10.1016/S0040-4020(01)98881-7  1
1981 Kossanyi J, Sabbah S, Chaquin P, Ronfart-Haret JC. Photochemistry in solution-XX. Triplet reactivity of aliphatic aldehydes Tetrahedron. 37: 3307-3315. DOI: 10.1016/S0040-4020(01)92378-6  1
1981 Sevin A, Chaquin P. Photochemical three-membered ring cleavage of α-cyclopropyl and α-epoxy ketones: a theoretical study Journal of Photochemistry. 17: 160.  1
1980 Jost P, Chaquin P, Kossanyi J. Une nouvelle voie d'acces au squelette de l'azulene. Tetrahedron Letters. 21: 465-466. DOI: 10.1016/S0040-4039(00)71434-1  1
1979 Chaquin P, Kossanyi J. Reactivite photochimique de diacyl-1,2 cyclobutanes. Un cas de scission en β du carbonyle. Tetrahedron Letters. 20: 3413-3416. DOI: 10.1016/S0040-4039(01)95423-1  1
1977 Chaquin P, Morizur JP, Kossanyi J. An easy access to exo-brevicomin. Journal of the American Chemical Society. 99: 903-5. PMID 556746  1
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