title: Theoretical Studies on the Nonlinear Optical Properties of Octupolar Tri-s-triazines.
abstract: The first-, second-, and third-order static and frequency-dependent polarizabilities of a series of octupolar tri-s-triazines have been investigated by using the ab initio coupled perturbed Hartree-Fock (CPHF) method. Effects of substitution have also been considered. The results show that α, β, and γ values for octupolar tri-s-triazines are much larger than those for s-triazine in both static and frequency-dependent cases. Attaching groups containing π systems such as azide and ethenyl to the tri-s-triazine molecule results in a significant increase of first-, second-, and third-order polarizabilities. Our calculations suggest that the octupolar tri-s-triazines may be prospective candidates for nonlinear optical materials.
authors.affiliation: Department of Biology and Chemistry, City University of Hong Kong, Kowloon, Hong Kong, Department of Chemistry, The Chinese University of Hong Kong, Shatin, Hong Kong, and Faculty of Chemistry, Sichuan University, Chengdu, Sichuan 610064, P. R. China.
authors.forename: Wenxu
authors.initials: W
authors.lastname: Zheng
authors.affiliation: Department of Biology and Chemistry, City University of Hong Kong, Kowloon, Hong Kong, Department of Chemistry, The Chinese University of Hong Kong, Shatin, Hong Kong, and Faculty of Chemistry, Sichuan University, Chengdu, Sichuan 610064, P. R. China.
authors.forename: Ning-Bew
authors.initials: NB
authors.lastname: Wong
authors.affiliation: Department of Biology and Chemistry, City University of Hong Kong, Kowloon, Hong Kong, Department of Chemistry, The Chinese University of Hong Kong, Shatin, Hong Kong, and Faculty of Chemistry, Sichuan University, Chengdu, Sichuan 610064, P. R. China.
authors.forename: Wai-Kee
authors.initials: WK
authors.lastname: Li
authors.affiliation: Department of Biology and Chemistry, City University of Hong Kong, Kowloon, Hong Kong, Department of Chemistry, The Chinese University of Hong Kong, Shatin, Hong Kong, and Faculty of Chemistry, Sichuan University, Chengdu, Sichuan 610064, P. R. China.
authors.forename: Anmin
authors.initials: A
authors.lastname: Tian