DFT study of hyperconjugation effects on the charge distribution in pyrogallol

Journal of Molecular Structure: THEOCHEM

Volumn 663, Issue 1-3, 2003, Pages 59-71

  Vedernikova, I ^a   Salahub, D ^b,d   Proynov, E ^c  

^a UNIVERSITY OF ANTWERP   (Belgium)

^b UNIVERSITÉ DE MONTRÉAL   (Canada)

^c UNIVERSITY OF OTTAWA   (Canada)

^d UNIVERSITY OF CALGARY   (Canada)

Author keywords

Density functional theory; Hydrogen bond; Hyperconjugation; Orbital hardness indices; Pyrogallol

Indexed keywords

HYDROGEN; HYDROXYL GROUP; PYROGALLOL;

ARTICLE; CONFORMATION; CONJUGATION; DENSITY FUNCTIONAL THEORY; HYDROGEN BOND; MOLECULAR DYNAMICS; STRUCTURE ANALYSIS; SURFACE CHARGE; THEORETICAL STUDY;

EID: 0344010989     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.08.138     Document Type: Article

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