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

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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 (SCI-Expanded)

• 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.