E. Pottier et al., MODELING OF PHOTOCHROMIC SPIROPYRANS AND SPIROOXAZINES BY MOLECULAR MECHANICS AND COMPARISON WITH EXPERIMENTAL-DATA, Bulletin des Societes chimiques belges, 101(3), 1992, pp. 207-213
With the help of molecular mechanics (program GenMol), suitable molecu
lar geometries were obtained for photochromic spiropyrans and spirooxa
zines to evaluate substituent effects on the spectroscopic and physico
chemical properties. The results were compared to X-ray structures and
used to explain relevant H-1 NMR data.