AMI study of Hamiltonian and non-Hamiltonian cyclophanes

Authors
Turker, L
Citation
L. Turker, AMI study of Hamiltonian and non-Hamiltonian cyclophanes, I J CHEM B, 38(2), 1999, pp. 152-155
Citations number
34
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
INDIAN JOURNAL OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY INCLUDING MEDICINAL CHEMISTRY
ISSN journal
03764699 → ACNP
Volume
38
Issue
2
Year of publication
1999
Pages
152 - 155
Database
ISI
SICI code
0376-4699(199902)38:2<152:ASOHAN>2.0.ZU;2-T
Abstract
AM1 type semiempirical molecular orbital calculations have been performed o n [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, res pectively. Whereas, the smallest or the largest interfrontier energy gap ha ppens depending on non-Hamiltonian or Hamiltonian nature of the compound.