Theoretical analysis of the resonance assisted hydrogen bond based on the combined extended transition state method and natural orbitals for chemical valence scheme

Journal of Physical Chemistry A

Volumn 114, Issue 33, 2010, Pages 8581-8590

  Kurczab, Rafał ^a   Mitoraj, Mariusz P ^b   Michalak, Artur ^b   Ziegler, Tom ^c  

^a INSTITUTE OF PHARMACOLOGY   (Poland)

^b JAGIELLONIAN UNIVERSITY   (Poland)

^c UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

AMIDE GROUPS; AROMATIC RINGS; CARBOXYLIC GROUP; CHEMICAL VALENCE; COMMON FEATURES; ELECTROSTATIC INTERACTIONS; HYDROGEN BONDINGS; NATURAL ORBITALS; NUMBER OF SPECIES; PAULI REPULSION; RELATIVE STRENGTH; RESONANCE-ASSISTED HYDROGEN BONDS; TRANSITION STATE;

AMIDES; HYDROGEN; RESONANCE; STABILIZATION;

HYDROGEN BONDS;

ARTICLE; COMPUTER SIMULATION; HYDROGEN BOND; QUANTUM THEORY;

COMPUTER SIMULATION; HYDROGEN BONDING; QUANTUM THEORY;

EID: 77955659122     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp911405e     Document Type: Article

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