COMPARISON OF PHOTOCHROMIC BEHAVIOR BETWEEN SPIRO-OXAZINES AND SPIROPYRANS - THEORETICAL CALCULATIONS OF GROUND AND EXCITED-STATES

Authors
MALATESTA V MARCONI G
Citation
V. Malatesta et G. Marconi, COMPARISON OF PHOTOCHROMIC BEHAVIOR BETWEEN SPIRO-OXAZINES AND SPIROPYRANS - THEORETICAL CALCULATIONS OF GROUND AND EXCITED-STATES, Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals, 246, 1994, pp. 235-239
Citations number
9
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
235 - 239
Database
ISI
SICI code
1058-725X(1994)246:<235:COPBBS>2.0.ZU;2-2
Abstract
MOPAC/AM1 and CNDO/S calculations have been performed on a spiro[indol ine-naphthoxazine], a spiro[indoline-naphthopyran] and their open mero cyanine(s) form. The energies were fully optimized and the bond orders , charge distribution and energies of both ground and excited states e valuated. The theroretical absorption spectra were calculated and foun d in good agreement with the experimental ones.