Some boric acid esters of glycerol - An ab initio treatment


Turker L.

INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, vol.45, no.6, pp.1339-1344, 2006 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 45 Issue: 6
  • Publication Date: 2006
  • Title of Journal : INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
  • Page Numbers: pp.1339-1344

Abstract

Some neutral acyclic and cyclic boric acid-glycerol esters and the corresponding alkoxide complexes of these cyclic esters have been treated quantum chemically at the level of 6-311G* (RHF, with and without MP2 correlation). Possible routes for the acyclic monoesters to the cyclic diesters are discussed. The terminal acyclic monoester is found to be more stable than the isomer with the internal ester group. Among the cyclic diesters, it is found that a six-membered ring is favoured energetically over the ester possessing a five-membered ring.