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

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.639, pp.11-20, 2003 (SCI-Expanded) identifier identifier


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.