文献类型：期刊文献

英文题名：High first-hyperpolarizabilities of thiobarbituric acid derivative-based donor-π-acceptor nonlinear optical-phores: Multiple theoretical investigations of substituents and conjugated bridges effect

作者：Liu, Yidan[1,2];Yuan, Yizhong[1,2];Tian, Xiaohui[1,2];Yuan, Jianyong[1,2];Sun, Jinyu[1,2]

机构：[1]East China Univ Sci & Technol, Sch Mat Sci & Engn, Minist Educ, Key Lab Ultrafine Mat, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Mat Sci & Engn, Shanghai Key Lab Adv Polymer Mat, Shanghai 200237, Peoples R China

年份：2020

卷号：120

期号：10

外文期刊名：INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

收录：;EI(收录号：20200608149390);WOS:【SCI-EXPANDED(收录号:WOS:000525051100005)】；

语种：英文

外文关键词：density functional theory; donor-bridge-acceptor; first-hyperpolarizability; nonlinear optical properties; sum-over-states method

摘要：A number of compounds including thiobarbituric acid derivative-based acceptor unit and diverse donor moieties along with two types of pi-conjugated bridges have been constructed to aid in the design of the superior nonlinear optical (NLO) materials. The effect of varying the donor and bridge parts of this donor-bridge-acceptor system was analyzed in terms of structural and opto-electronic parameters such as bond length alternation and ultraviolet-visible absorption spectra. Various functionals with aug-cc-pVDZ basis set including B3LYP, PBE0, PBE38, BMK, CAM-B3LYP, and omega B97XD were employed to calculate the static and dynamic first-hyperpolarizabilities, and also the linear polarizabilities. Furthermore, the variation of the static first-hyperpolarizabilities has been explained satisfactorily in the light of the sum-over-states method and two-level model. The comprehensive study indicates that the coplanar compound D-5 with the low electronic absorption energy, strongest oscillator strength paired with the largest ground, and excited state dipole moment difference generates a dramatical increase in its static and dynamic first-hyperpolarizabilities, which would be the most worthwhile target for development as the NLO-phores.