A theoretical investigation of the interaction between substituted carbonyl derivatives and water: Open or cyclic complexes?

Journal of Computational Chemistry

Volumn 33, Issue 11, 2012, Pages 1131-1141

  Chandra, Asit K ^a   Zeegers Huyskens, Thérèse ^b  

^a NORTH EASTERN HILL UNIVERSITY   (India)

^b UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

blue shift; carbonyl derivatives; hydrogen bonding; NBO analysis

Indexed keywords

ANTIBONDING ORBITAL; BLUE SHIFT; BONDING ORBITALS; C-H BOND; CARBONYL DERIVATIVES; COMPUTATIONAL LEVEL; ELECTRON CHARGE DENSITY; FORMYL GROUP; HYDROGEN BONDS STRENGTH; HYPERCONJUGATION; ISOTOPOMERS; LONE PAIR; NATURAL BOND ORBITAL ANALYSIS; NBO ANALYSIS; ORBITAL INTERACTION; ORBITALS; PROTON AFFINITY; RED SHIFT; THEORETICAL INVESTIGATIONS;

BINDING ENERGY; CHARGE TRANSFER; DEUTERIUM; HYDROGEN BONDS;

COMPLEXATION;

ALDEHYDE; KETONE; WATER;

ARTICLE; CHEMISTRY; QUANTUM THEORY; THERMODYNAMICS;

ALDEHYDES; KETONES; QUANTUM THEORY; THERMODYNAMICS; WATER;

EID: 84859106946     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22943     Document Type: Article

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