AM1 treatment of phenylboronic acid esters of glycerol


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.676, pp.79-82, 2004 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 676
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2004.02.031
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.79-82

Abstract

Phenylboronic acid esters of glycerol, which involve 1,2- and 1,3-sites of glycerol for esterification followed by complex formation with the remaining -OH group of glycerol have been considered for AM1(RHF) type semiempirical quantum chemical calculations, in vacuum as well as in aqueous medium. All the species were found to be stable and exothermic. The stability order among the various species considered was established. 1,2-type ester in vacuum or aqueous medium was found to be more stable than the respective types of 1,3-ester. (C) 2004 Elsevier B.V. All rights reserved.