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Last step of the para route of the Kolbe-Schmitt reaction.
MedLine Citation:
PMID:  18161958     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
This work is an extension of our investigations of the Kolbe--Schmitt reaction mechanism. The last step in the para route of the carboxylation reaction of alkali metal phenoxides is investigated at the B3LYP/LANL2DZ level of theory. Among several examined pathways, two mechanisms are proposed: the one involving a successive rearrangement of hydrogen and the other one based on the formation of free radicals. The former pathway is energetically comparable to the last step of the carboxylation reaction in the ortho position, whereas the latter pathway requires higher activation energy. Bearing in mind that the Kolbe--Schmitt reaction is performed at high temperatures, we assume that both reaction paths are plausible.
Authors:
Zoran Marković; Svetlana Marković
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2007-12-28
Journal Detail:
Title:  Journal of chemical information and modeling     Volume:  48     ISSN:  1549-9596     ISO Abbreviation:  -     Publication Date:  2008 Jan 
Date Detail:
Created Date:  2008-01-29     Completed Date:  2008-04-02     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101230060     Medline TA:  J Chem Inf Model     Country:  United States    
Other Details:
Languages:  eng     Pagination:  143-7     Citation Subset:  -    
Affiliation:
Faculty of Agronomy, University of Kragujevac, 34 Cara Dusana, 32000 Cacak, Serbia, and Faculty of Science, University of Kragujevac, 12 Radoja Domanovića, 34000 Kragujevac, Serbia.
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