INVESTIGATION OF SOME PHOTOCHROMIC STRUCTURES BY MOLECULAR MECHANICS AND SCF-MO CALCULATIONS

被引：10
作者：
POMMIER, H
SAMAT, A
GUGLIELMETTI, R
机构：
[1] FAC SCI & TECH ST JEROME,CIMM,URA 1411,F-13397 MARSEILLE 13,FRANCE
[2] FAC SCI LUMINY,CNRS,LP CRMC2,F-13288 MARSEILLE 09,FRANCE
来源：
MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 1994年 / 246卷
关键词：
D O I：
10.1080/10587259408037820
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
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.
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页码：241 / 246
页数：6
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