A QTAIM-based energy partitioning for understanding the physical origin of conformational preferences: Application to the Z effect in O=C-X-R and related units

Journal of Computational Chemistry

Volumn 33, Issue 32, 2012, Pages 2533-2543

  Ferro Costas, David ^a   Otero, Nicolás ^a   Graña, Ana M ^a   Mosquera, Ricardo A ^a  

^a UNIVERSITY OF VIGO   (Spain)

Author keywords

anomeric effect; formic acid; hyperconjugative model; N methyl formamide; quantum theory of atoms in molecules; sulfur derivatives of formic acid; Z effect

Indexed keywords

ANOMERIC EFFECT; FORMAMIDES; QUANTUM THEORY OF ATOMS IN MOLECULES; SULFUR DERIVATIVES; Z EFFECT;

AMIDES; FORMIC ACID; HYDROGEN; QUANTUM THEORY; SULFUR;

CARBONYL COMPOUNDS;

AMIDE; FORMIC ACID; FORMIC ACID DERIVATIVE; ISOCYANIC ACID DERIVATIVE;

ARTICLE; CHEMISTRY; CONFORMATION; METHYLATION; QUANTUM THEORY; STEREOISOMERISM;

AMIDES; FORMATES; ISOCYANATES; METHYLATION; MOLECULAR CONFORMATION; QUANTUM THEORY; STEREOISOMERISM;

EID: 84869233337     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23090     Document Type: Article

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