Ab initio studies of decarboxylations of the β-keto carboxylic acids XCOCH2COOH (X = H, OH, and CH3)

Journal of Physical Chemistry A

Volumn 101, Issue 42, 1997, Pages 7867-7873

  Huang, Chun Liang ^a   Wu, Chen Chang ^a   Lien, Min Hsiung ^a  

^a NATIONAL CHUNG HSING UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; ELECTRON TRANSITIONS; ELECTRONIC STRUCTURE; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; REACTION KINETICS; SOLVENTS;

DECARBOXYLATIONS; INTRINSIC REACTION COORDINATE (IRC) PROCEDURE; MOLECULAR ORBITAL THEORY; SELF CONSISTENT REACTION FIELD (SCRF) CALCULATIONS; TRANSITION STATE THEORY;

CARBOXYLIC ACIDS;

EID: 0031250039     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9712664     Document Type: Article

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