On simple, accurate calculations of atomic charges, bond properties and molecular energies. V. Conformational features of alkylcyclohexanes and related polycyclic hydrocarbons

Journal of Molecular Structure: THEOCHEM

Volumn 685, Issue 1-3, 2004, Pages 175-184

  Fliszar S ^a   Chretien S ^b   Vauthier, E C ^c  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c UNIVERSITÉ PARIS DIDEROT   (France)

Author keywords

Alkylcyclohexanes; Atomic charges; Bond energies; Conformational features; Vibrational energies

Indexed keywords

CYCLOHEXANE DERIVATIVE; POLYCYCLIC AROMATIC HYDROCARBON DERIVATIVE;

ACCURACY; ARTICLE; CALCULATION; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL BOND; CHEMICAL INTERACTION; CONFORMATION; ENERGY; MOLECULAR DYNAMICS; NEBULIZATION;

EID: 6944234046     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.06.045     Document Type: Article

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