An AM1 study on a certain cyclophane fused spirooxazine system and some of its isomers


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.639, ss.11-20, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • 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
  • Sayfa Sayıları: ss.11-20

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.