INVESTIGATION OF SOME PHOTOCHROMIC STRUCTURES BY MOLECULAR MECHANICS AND SCF-MO CALCULATIONS

Authors
POMMIER H SAMAT A GUGLIELMETTI R
Citation
H. Pommier et al., INVESTIGATION OF SOME PHOTOCHROMIC STRUCTURES BY MOLECULAR MECHANICS AND SCF-MO CALCULATIONS, Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals, 246, 1994, pp. 241-246
Citations number
11
Categorie Soggetti
Crystallography
Journal title
Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals → ACNP
ISSN journal
1058725X
Volume
246
Year of publication
1994
Pages
241 - 246
Database
ISI
SICI code
1058-725X(1994)246:<241:IOSPSB>2.0.ZU;2-N
Abstract
In order to predict the geometry and electronic spectra of spiropyrans and spirooxazines, the validity of some semi-empirical methods has be en checked. Results show that both AM1 and GenMo1 give reasonable geom etrical values. If CNDO/S and INDO/S calculate well theoretical absorp tion of closed forms, in contrast, the lambda max obtained for opened forms are underevaluated.