Computational determination of the enthalpic and entropic contributions to the conformational preference of monosubstituted cydohexanes. Molecular mechanics, semi-empirical and density functional theory methods and ab initio calculations

Journal of Physical Organic Chemistry

Volumn 15, Issue 12, 2002, Pages 808-819

  Muñoz Muñiz, Omar ^a   Juaristi, Eusebio ^a  

^a DEPARTAMENTO DE FÍSICA   (Mexico)

Author keywords

Ab initio calculations; Conformational analysis; Enthalpic and entropic parameters; Molecular mechanics; Monosubstituted cyclohexanes; Semiempirical; Theoretical chemistry

Indexed keywords

DERIVATIVES; ENTHALPY; ENTROPY; FREE ENERGY; PROBABILITY DENSITY FUNCTION;

MOLECULAR MECHANICS;

ORGANIC COMPOUNDS;

EID: 0036902404     PISSN: 08943230     EISSN: None     Source Type: Journal    
DOI: 10.1002/poc.544     Document Type: Conference Paper

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