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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer Berlin Heidelberg

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DOI

10.1007/978-3-319-52392-7_85

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ISSN

0948-5023

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Mechanistic aspects of superacid mediated condensa

Authors: Gustavo López Olivia H Cruz Lilian I Olvera Garza Mikhail G Zolotukhin Serguei Fomine
Publish Date: 2014/10/09
Volume: 20, Issue: 10, Pages: 2474-
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Abstract

A detailed computational study of possible reaction paths for methanesulfonic and triflic acid mediated polyhydroxyalkylation reaction between resorcinol and trifluoracetone accompanied by cyclodehydration to give 9Hxanthene containing polymers has been carried out at M062X/6311+G level of theory A cluster solvation model was used for the calculations The calculations revealed that the most kinetically favorable reaction path involves the cyclodehydration occurring during the polymer forming step In this case 9Hxanthene formation is promoted by the activated phenyl ring in Wheland intermediate assisting the aromatic nucleophilic substitution of OH group which leads to the cyclization It has been demonstrated that the inability of methanesulfonic acid to catalyze the formation of 9Hxanthene containing polymers is due to the very high barrier of the rate limiting step of the polymer forming reaction and not the cyclodehydration process

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