摘要
用AM1和ZINDO方法研究了螺旋共轭化合物 1’ ,3’ ,3’ 三甲基 6 羟基螺旋 [2H 1 苯并吡喃 2 ,2’ 二氢吲哚 ](HBPS)及其光异构化产物的结构和光谱性质 ,从理论上研究了HBPS的光异构化反应过程 ,并在此基础上 ,用自编的完全态求和公式 (SOS)程序计算了非线性光学系数 .
The structures and electronic spectra of the spiropyran molecule 1,3,3-trimethyl-6-hydroxyspiro[2H-1-benzopyran-2,2-indoline](HBPS) and its photoisomerization products have been studied by means of AM1 and ZINDO methods. The mechanism of the photoisomerization has also been studied thoretically, and based on this study, the nonlinear optical susceptibility has been calculated using sum-over-states(SOS) formula with the program designed by us.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2000年第7期1080-1085,共6页
Chemical Journal of Chinese Universities
基金
国家自然科学基金!(批准号 :2 98730 16)资助
关键词
螺旋共轭化合物
电子光谱
光异构化
HBPS
结构
Spiroconjugated compound
Electronic spectra
Photoisomerization
Nonlinear second-order optical susceptibility
