On simple, accurate calculations of atomic charges, bond properties and molecular energies. IV. Butane gauche interactions and vibrational energies of alkylcyclohexanes and related polycyclic hydrocarbons

Journal of Molecular Structure: THEOCHEM

Volumn 682, Issue 1-3, 2004, Pages 153-158

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

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

^b Inst Topologie/Dynamique Syst l'U   (France)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Alkylcyclohexanes; Butane gauche interactions; Vibrational energies

Indexed keywords

BUTANE; CARBON; CYCLOHEXANE; HYDROGEN; POLYCYCLIC HYDROCARBON;

ARTICLE; CHEMICAL BOND; DENSITY FUNCTIONAL THEORY; ELECTRIC POTENTIAL; ENERGY; HEAT; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; REPRODUCIBILITY; VIBRATION;

EID: 4344594278     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.04.032     Document Type: Article

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