Theoretical study on second-order nonlinear optical properties of a new type of multicharge-transfer chromophores

Citation
Yj. Liu et al., Theoretical study on second-order nonlinear optical properties of a new type of multicharge-transfer chromophores, ACT CHIM S, 59(1), 2001, pp. 48-55
Citations number
15
Language
CHINESE
art.tipo
Article
Categorie Soggetti
Chemistry
Journal title
ACTA CHIMICA SINICA
ISSN journal
0567-7351 → ACNP
Volume
59
Issue
1
Year of publication
2001
Pages
48 - 55
Database
ISI
SICI code
0567-7351(2001)59:1<48:TSOSNO>2.0.ZU;2-1
Abstract
On the basis of INDO/SCI program, we have designed a program to calculate t he nonlinear second - order polarizability B-ijk and B-mu according to the SOS expression. The electronic spectra and second order nonlinear optical p roperties of 1,2 - diamino - 4, 5 - dinitrobezene 1 and 1,3 - diamino - 4, 6 dinitrobezene 2 were studied. The calculated results indicate that molecu le 1 possesses second - order nonlinear optical polarizability comparable t o that of molecule 2. Because the dipole moment of 1 is much larger than th at of 2, so the value of muB of 1 is much larger than that of 2. Based on t he studied above, the electronic spectra and second - order nonlinear optic al properties of 2,3 - bis - (beta - phenylethenyl) - 5,6 - dicyanopyrazine and 2,3 - bis - (beta - thienylethenyl) - 5,6 - dicyanopyrazine derivative s were studied as well. It is found that all these compounds possess two lo w - lying excited electronic states that are very close to each other in en ergies, both contributing to the second - order nonlinear optical polarizab ility in an additive fashion. These derivatives are good candidates as chro mophores due to their absorption < 413 nm and large <mu>B values.