GIAO, DFT, AIM and NBO analysis of the N-H⋯O intramolecular hydrogen-bond influence on the 1J(N,H) coupling constant in push-pull diaminoenones

Magnetic Resonance in Chemistry

Volumn 48, Issue 9, 2010, Pages 661-670

  Afonin, Andrei V ^a   Ushakov, Igor A ^a   Vashchenko, Alexander V ^a   Kondrashov, Evgeniy V ^a   Rulev, Alexander Yu ^a  

^a A E FAVORSKY IRKUTSK INSTITUTE OF CHEMISTRY   (Russian Federation)

Author keywords

AIM and NBO analysis; DFT and GIAO calculations; Diaminoenones; MP2; N H O intramolecular hydrogen bond; NMR; Spin spin coupling constants

Indexed keywords

CHELATION; DENSITY FUNCTIONAL THEORY; QUANTUM CHEMISTRY;

ATOM-IN-MOLECULE AND NATURAL BOND ORBITAL ANALYSE; ATOMS IN MOLECULES; COUPLING CONSTANTS; DFT AND GIAO CALCULATION; DIAMINOENONE; INTRAMOLECULAR HYDROGEN BOND; MP2; N-H⋯O INTRAMOLECULAR HYDROGEN BOND; NATURAL BOND ORBITAL ANALYSIS; SPIN-SPIN COUPLING CONSTANTS;

HYDROGEN BONDS;

EID: 77956375493     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.2643     Document Type: Article

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