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A study of methanetetraol dehydration to carbonic acid
Author(s) -
Böhm Stanislav,
Antipova Diana,
Kuthan Josef
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)62:3<315::aid-qua10>3.0.co;2-8
Subject(s) - dehydration , ab initio , chemistry , computational chemistry , molecule , transition state , ab initio quantum chemistry methods , catalysis , organic chemistry , biochemistry
Two alternative dehydration reactions C(OH) 4 → (HO) 2 CO + H 2 O and C(OH) 4 + H 2 O → (HO) 2 CO + 2H 2 O are studied by ab initio Becke3LYP/6–311 + G ** and MP2/6–31G ** methods. Calculated energy and geometry characteristics of intermediates and transition states predict a catalytic effect of one water molecule and the exothermism of the transformations. Relevant HF/6–311 + G ** , HF/6–31G ** , HF/6–31G, and HF/3–21G calculations were performed for comparison. © 1997 John Wiley & Sons, Inc.