An analysis of the conformation and electronic structure of newly synthesized cryptand
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, vol.42, no.5, pp.1013-1015, 2003 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 42 Issue: 5
- Publication Date: 2003
- Journal Name: INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.1013-1015
- Karadeniz Technical University Affiliated: Yes
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.