An analysis of the conformation and electronic structure of newly synthesized cryptand


Abbasoglu R. , GOK Y.

INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, vol.42, no.5, pp.1013-1015, 2003 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 42 Issue: 5
  • Publication Date: 2003
  • Title of Journal : INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
  • Page Numbers: pp.1013-1015

Abstract

Using molecular mechanical methods (MM2, AMBER, OPLS), a confor-mational analysis of a newly synthesized cryptand is made and its stable conformations are determined. The electronic structures of the stable conformations are analysed by the AMI method, and its donor-acceptor characteristics are investigated.