Ab initio study of α-chlorinated ethyl hydroperoxides CH3CH2OOH, CH3CHClOOH, and CH3CCl2OOH: Conformational analysis, internal rotation barriers, vibrational frequencies, and thermodynamic properties

Journal of Physical Chemistry

Volumn 100, Issue 20, 1996, Pages 8240-8249

  Lay, Tsan H ^a   Krasnoperov, Lev N ^a   Venanzi, Carol A ^a   Bozzelli, Joseph W ^a   Shokhirev, Nikolai V ^b  

^a NEW JERSEY INSTITUTE OF TECHNOLOGY   (United States)

^b University of Arizona   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; OXIDES; SPECIFIC HEAT; THERMODYNAMIC PROPERTIES;

AB INITIO CALCULATIONS; HINDERED ROTORS; HINDRANCE POTENTIALS; INTERNAL ROTATION BARRIERS; VIBRATIONAL FREQUENCIES;

ORGANIC COMPOUNDS;

EID: 0030134506     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952976h     Document Type: Article

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