Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.246, 235-239, 1994
Comparison of Photochromic Behavior Between Spiro-Oxazines and Spiropyrans - Theoretical Calculations of Ground and Excited-States
MOPAC/AM1 and CNDO/S calculations have been performed on a spiro[indoline-naphthoxazine], a spiro[indoline-naphthopyran] and their open merocyanine(s) form. The energies were fully optimized and the bond orders, charge distribution and energies of both ground and excited states evaluated. The theroretical absorption spectra were calculated and found in good agreement with the experimental ones.