Quantum chemistry study on nonlinear optical properties of hemicyanine dye derivatives with different electron donor groups》.pdf

Computational and Theoretical Chemistry 1044 (2014) 24–28 Contents lists available at ScienceDirect Computational and Theoretical Chemistry journal homepage: /locate/comptc Quantum chemistry study on nonlinear optical properties of hemicyanine dye derivatives with different electron donor groups Kui Han a, Haipeng Li a,⇑, Xiaopeng Shen a, Gang Tang a, Yingying Chen a, Zhaohui Zhang b a Department of Physics, College of Science, China University of Mining and Technology, Xuzhou, Jiangsu Province 221116, PR China b The Basic Education Department of Suqian College, Suqian, Jiangsu Province 223800, PR China a r t i c l e i n f o a b s t r a c t Article history: We have designed 9 hemicyanine dye derivatives with different electron donor groups. The geometric Received 8 March 2014 structures are optimized by using density functional theory approach at B3LYP/6-31G(d,p) level of the- Received in revised form 1 June 2014 ory. The static first hyperpolarizability, absorption spectra and molecular frontier orbital properties of Accepted 10 June 2014 hemicyanine dyes are studied by using second-order Møller–Plesset perturbation theory (MP2) and Available online 18 June 2014 time-dependent density functional theory (TDDFT) methods, respectively. It is found that the first excited state transition corresponds to charge transfer from the highest occupied molecular orbital (HOMO) to Keywords: the lowest unoc