An AM1 study on a certain cyclophane fused spirooxazine system and some of its isomers
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.639, ss.11-20, 2003 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 639
- Basım Tarihi: 2003
- Doi Numarası: 10.1016/s0166-1280(03)00568-2
- Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.11-20
- Orta Doğu Teknik Üniversitesi Adresli: Hayır
Özet
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.