Journals / Turkish Journal of Chemistry / 2014 / Cilt: 38 - Sayı: 6
Nature of second-order nonlinear optical response in phthalocyanine derivatives: a density functional theory study
- Journal
- Turkish Journal of Chemistry
- Pages
- 1046–1055
- DOI
- —
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 (bHRS) were simulated using the coupled perturbed density functional theory, showing an increasing dynamic bHRS value along with an increase in incident light energy.
Özet
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 (bHRS) were simulated using the coupled perturbed density functional theory, showing an increasing dynamic bHRS value along with an increase in incident light energy.