Chiming WANG, Chao CHEN, Qingqi ZHANG, Dongdong QI, Jianzhuang JIANG

77100

Nature of second-order nonlinear optical response in phthalocyanine derivatives: a density functional theory study

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.
Anahtar Kelimeler:

Phthalocyanine, DFT, second-order NLO, dipolar moment, octupolar moment

Nature of second-order nonlinear optical response in phthalocyanine derivatives: a density functional theory study

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.
Keywords:

Phthalocyanine, DFT, second-order NLO, dipolar moment, octupolar moment,

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Turkish Journal of Chemistry-Cover
  • ISSN: 1300-0527
  • Yayın Aralığı: 6
  • Yayıncı: TÜBİTAK
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