AM1 treatment of phenylboronic acid esters of glycerol


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.676, ss.79-82, 2004 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 676
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2004.02.031
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.79-82

Özet

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.