title: Density functional theory study on subtriazaporphyrin derivatives: dipolar/octupolar contribution to the second-order nonlinear optical activity.
abstract: Density functional theory calculations have been carried out on the subtriazaporphyrin skeletons, an excellent prototype for investigating the dipolar/octupolar contribution to the second-order nonlinear optical (second-order NLO) activity, revealing the size effect and clarifying the nature of the limit when expanding the conjugated system is employed to improve the hyper-Rayleigh scattering response coefficient (β(HRS)). The octupolar and dipolar contributions are theoretically separated, rendering it possible to control the dipolar/octupolar second-order NLO contribution ratio by changing the number and orientation of the peripheral fused benzene moieties. In addition, both the dispersion and solvent effect were also revealed to lead to the enhancement of β(HRS).
authors.affiliation: Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Department of Chemistry, University of Science and Technology Beijing, Beijing 100083, China.
authors.forename: Lijuan
authors.initials: L
authors.lastname: Zhang
authors.forename: Dongdong
authors.initials: D
authors.lastname: Qi
authors.forename: Luyang
authors.initials: L
authors.lastname: Zhao
authors.forename: Chao
authors.initials: C
authors.lastname: Chen
authors.forename: Yongzhong
authors.initials: Y
authors.lastname: Bian
authors.forename: Wenjun
authors.initials: W
authors.lastname: Li
mesh_terms: D015394:Molecular Structure; D011166:Porphyrins / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D011166:Porphyrins