An AM1 study on a certain cyclophane fused spirooxazine system and some of its isomers
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.639, pp.11-20, 2003 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 639
- Publication Date: 2003
- Doi Number: 10.1016/s0166-1280(03)00568-2
- Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.11-20
- Middle East Technical University Affiliated: No
Abstract
A certain spirooxazine system containing azaindoline moiety as well as a cyclophane system has been considered. Also its isomeric forms, acyclic isomers, of the spirocompound have been the present concern for the AM1 (RHF) type semiempirical quantum-chemical treatment. Some geometrical and physicochemical data, thermodynamic as well as molecular orbital energetics and UV-Vis spectral characteristics have been presented. (C) 2003 Elsevier B.V. All rights reserved.