Modelling of Photochromic Spiropyrans and Spirooxazines by Molecular Mechanics and Comparison with Experimental Data

Authors :: G. Pepe
Robert Guglielmetti
Eliane Pottier
André Samat
Didier Siri
Source :: Bulletin des Sociétés Chimiques Belges. 101:207-213
Publication Year :: 2010
Publisher :: Wiley, 2010.
Abstract: With the help of molecular mechanics (program GenMol), suitable molecular geometries were obtained for photochromic spiropyrans and spirooxazines to evaluate substituent effects on the spectroscopic and physicochemical properties. The results were compared to X-ray structures and used to explain relevant 1H NMR data.

Subjects :: Photochromism
chemistry.chemical_compound
Molecular geometry
Computational chemistry
Chemistry
Proton NMR
Substituent
Experimental data
General Chemistry
Molecular mechanics

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