Patrick Chaquin, Ph.D. - Publications

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

50 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
2022 Ibrahim M, Guillemin JC, Chaquin P, Markovits A, Krim L. Formation of CO, CH, HCO and CHCHO through the HCCO + H surface reaction under interstellar conditions. Physical Chemistry Chemical Physics : Pccp. 24: 23245-23253. PMID 36134501 DOI: 10.1039/d2cp02980d  0.308
2020 Gérard H, Chaquin P, Maddaluno J. Ligand effects on coordination properties of organolithium compounds: insights from computational experiments on a "weakened" Li. Journal of Molecular Modeling. 26: 59. PMID 32055967 DOI: 10.1007/S00894-020-4302-2  0.308
2019 Chaquin P, Laplaza R, Contreras-Garcia J, Fuster F, Volatron F. The 'inverted Bonds' revisited. Analysis of 'in silico' models and of  [1.1.1]Propellane using Orbital Forces. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31692122 DOI: 10.1002/Chem.201904910  0.357
2019 Fuster F, Chaquin P. Analysis of carbon‐carbon bonding in small hydrocarbons and dicarbon using dynamic orbital forces: Bond energies and sigma/pi partition. Comparison with sila compounds International Journal of Quantum Chemistry. 119. DOI: 10.1002/Qua.25996  0.331
2018 Chaquin P, Fuster F, Volatron F. Bonding/antibonding character of “lone pair” molecular orbitals from their energy derivatives; consequences for experimental data International Journal of Quantum Chemistry. 118: e25658. DOI: 10.1002/Qua.25658  0.346
2017 Chaquin P, Fuster F. Analysis of Reaction Processes based on the Evolution of dynamic Orbital Forces (DOF);Examples of Cycloadditions, SN2 Substitution, nucleophilic Addition and Hydrogen Transposition. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 28745451 DOI: 10.1002/Cphc.201700820  0.506
2016 Zicler E, Bacchus-Montabonel MC, Pauzat F, Chaquin P, Ellinger Y. Communication: The formation of CHe(2+) by radiative association. The Journal of Chemical Physics. 144: 111103. PMID 27004855 DOI: 10.1063/1.4943979  0.353
2016 Chaquin P, Reinhardt P. Deformation forces in promolecules revisited: Binding of homonuclear diatomic molecules and calculation of stretching vibrational frequencies in diatomic and larger systems Computational and Theoretical Chemistry. 1096: 33-39. DOI: 10.1016/J.Comptc.2016.09.031  0.319
2016 Chaquin P, Canac Y, Lepetit C, Zargarian D, Chauvin R. Estimating local bonding/antibonding character of canonical molecular orbitals from their energy derivatives. The case of coordinating lone pair orbitals International Journal of Quantum Chemistry. 116: 1285-1295. DOI: 10.1002/Qua.25174  0.327
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  0.422
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  0.304
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  0.42
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  0.564
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  0.382
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  0.359
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  0.557
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  0.405
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  0.505
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  0.623
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  0.607
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  0.566
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  0.649
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  0.601
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  0.608
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  0.612
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  0.597
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  0.308
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. DOI: 10.1021/Jp004278P  0.324
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.  0.468
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. DOI: 10.1002/(Sici)1096-987X(19990715)20:9<897::Aid-Jcc1>3.0.Co;2-4  0.432
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. DOI: 10.1021/Jo970851Y  0.559
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. DOI: 10.1016/S0166-1280(96)04597-6  0.361
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. DOI: 10.1016/S0009-2614(96)01220-1  0.358
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  0.346
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  0.362
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. DOI: 10.1021/Jo00117A025  0.427
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  0.571
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  0.336
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. DOI: 10.1021/Jo00058A017  0.383
1990 Berthelot J, Guette C, Desbène P, Basselier J, Chaquin P, Masure D. Bromation régiosélective en série aromatique. II. Approche théorique du mécanisme de la substitution électrophile par l'ion tribromure Br3− Canadian Journal of Chemistry. 68: 464-470. DOI: 10.1139/V90-070  0.424
1990 Sevin A, Papakondylis A, Giessner-Prettre C, Chaquin P. Potential energy surface diabatisation: application to the study of excited atom deactivation by small molecules Journal De Chimie Physique. 87: 955-961. DOI: 10.1051/Jcp/1990870955  0.333
1990 Chaquin P, Papakondylis A, Giessner-Prettre C, Sevin A. Theoretical study of the quenching of the low-lying excited states of lithium and magnesium by methane The Journal of Physical Chemistry. 94: 7352-7357. DOI: 10.1021/J100382A008  0.308
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  0.395
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.  0.53
1989 Berthelot J, Guette C, Desbène P, Basselier J, Chaquin P, Masure D. Bromation régiosélective en série aromatique. I : Monobromation en position para de phénols et d'amines aromatiques par le tribromure de tétrabutylammonium Canadian Journal of Chemistry. 67: 2061-2066. DOI: 10.1139/V89-320  0.394
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  0.375
1987 Chaquin P. Ground- and excited (3s13p1)-state reactivity of magnesium with hydrogen fluoride: a theoretical ab initio SCF-CI study The Journal of Physical Chemistry. 91: 1440-1443. DOI: 10.1021/J100290A032  0.347
1985 Chaquin P, Sevin A, Yu H. Triplet vs. singlet reactivity of 3s13p1 states of magnesium on molecular hydrogen. A theoretical ab initio SCF-CI investigation The Journal of Physical Chemistry. 89: 2813-2818. DOI: 10.1021/J100259A022  0.356
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  0.357
1981 Kossanyi J, Jost P, Furth B, Daccord G, Chaquin P. Photoreactivity In Solution. Part 18. Intramolecular Photoaddition Of The Excited Carbonyl Group Of Cycloalkanones To A Nonconjugated Ethylenic Double Bond Cheminform. 12. DOI: 10.1002/Chin.198107132  0.318
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