AMI study of Hamiltonian and non-Hamiltonian cyclophanes
INDIAN JOURNAL OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY INCLUDING MEDICINAL CHEMISTRY, vol.38, no.2, pp.152-155, 1999 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 38 Issue: 2
- Publication Date: 1999
- Journal Name: INDIAN JOURNAL OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY INCLUDING MEDICINAL CHEMISTRY
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.152-155
- Middle East Technical University Affiliated: No
Abstract
AM1 type semiempirical molecular orbital calculations have been performed on [2(n)] and [3(2)] types of cyclophanes. It has been found that within the isomeric set of these [2(n)]-type endothermic structures the most and the least endothermic ones are non-Hamiltonian and Hamiltonian cyclophanes, respectively. Whereas, the smallest or the largest interfrontier energy gap happens depending on non-Hamiltonian or Hamiltonian nature of the compound.