Turkish Journal of Chemistry
DOI
10.3906/kim-1406-39
Abstract
Density functional theory was employed to investigate a series of phthalocyanine derivatives, discovering the limitation when the expansion of the conjugated system was employed to improve the hyper-Rayleigh scattering response coefficient. Furthermore, an unusually C_{\infty v}-type octupolar population was found by electrostatic potential analysis. In addition, the dynamic and static hyper-Rayleigh scattering responses (\beta_{HRS}) were simulated using the coupled perturbed density functional theory, showing an increasing dynamic \beta_{HRS} value along with an increase in incident light energy.
Keywords
Phthalocyanine, DFT, second-order NLO, dipolar moment, octupolar moment
First Page
1046
Last Page
1055
Recommended Citation
WANG, CHIMING; CHEN, CHAO; ZHANG, QINGQI; QI, DONGDONG; and JIANG, JIANZHUANG
(2014)
"Nature of second-order nonlinear optical response in phthalocyanine derivatives: a density functional theory study,"
Turkish Journal of Chemistry: Vol. 38:
No.
6, Article 9.
https://doi.org/10.3906/kim-1406-39
Available at:
https://journals.tubitak.gov.tr/chem/vol38/iss6/9
