Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.345, 399-404, 2000
Color prediction of photochromic organic compounds: Theoretical calculations of ground and excited states of spiropyrans, spirooxazines and diarylnaphthopyrans
ab initio and semi-empirical geometry optimization in conjunction with modified CS-INDO-CIPSI calculations was performed to predict the lambda(max) of absorption of merocyanines forms of spiro[indoline-naphthoxazine], spiro[indoline-naphthopyran] and diarylnaphthopyrans. Thr predicted lambda(max) are found in excellent agreement with experimental values providing the geometry used for vertical energies calculation is delocalized, i.e. obtained at the UHF/AM1 and DFT levels.