Theoretical study of the structures, spectra, nonlinear second-order optical properties and photoisomerization process of the spiroconjugated compound 1 ',3 ',3 '-trimethyl-6-hydroxyspiro[2H-1-benzopyran-2,2 '-indoline]

Authors
Sun, XY Feng, JK Ren, AM Su, ZM Fu, W Jin, HW
Citation
Xy. Sun et al., Theoretical study of the structures, spectra, nonlinear second-order optical properties and photoisomerization process of the spiroconjugated compound 1 ',3 ',3 '-trimethyl-6-hydroxyspiro[2H-1-benzopyran-2,2 '-indoline], CHEM J CH U, 21(7), 2000, pp. 1080-1085
Citations number
17
Categorie Soggetti
Chemistry
Journal title
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN journal
02510790 → ACNP
Volume
21
Issue
7
Year of publication
2000
Pages
1080 - 1085
Database
ISI
SICI code
0251-0790(200007)21:7<1080:TSOTSS>2.0.ZU;2-K
Abstract
The structures and electronic spectra of the spiropyran molecule 1', 3', 3' -trimethyl-6-hydroxyspiro [2H-1-benzopyran-2, 2'-indoline] (HBPS) and its p hotoisomerization products have been studied by means of AM1 and ZINDO meth ods. The mechanism of the photoisomerization has also been studied thoretic ally, and based on this study, the nonlinear optical susceptibility has bee n calculated using sum-over-states (SOS) formula with the program designed by us.