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Investigation of Some Photochromic Structures by Molecular Mechanics and Scf Mo Calculations

1994; Volume: 246; Issue: 1 Linguagem: Inglês

10.1080/10587259408037820

1058-725X

Henri Pommier, André Samat, Robert Guglielmetti, Michel Rajzmann, Gérard Pèpe,

Organic Chemistry Cycloaddition Reactions

Abstract Abstract In order to predict the geometry and electronic spectra of spiropyrans and spirooxazines, the validity of some semi-empirical methods has been checked. Results show that both AM1 and GenMol give reasonable geometrical values. If CNDO/S and INDO/S calculate well theoretical absorption of closed forms, in contrast, the Δmax obtained for opened forms are underevaluated.