화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.246, 241-246, 1994
Investigation of Some Photochromic Structures by Molecular Mechanics and SCF-Mo Calculations
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 GenMo1 give reasonable geometrical values. If CNDO/S and INDO/S calculate well theoretical absorption of closed forms, in contrast, the lambda max obtained for opened forms are underevaluated.