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First Hyperpolarizability Evolutions of Some Extended Sesquifulvalene Compounds |
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| Authors: | Chaoyong Mang Caiping Liu Zhiyi Yang Li Peng Kechen Wu |
| Institution: | 1. Institute of Pharmaceutical Science, College of Pharmaceutical Science and Chemistry, Dali University, Dali, Yunnan 671000, China;2. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China |
| Abstract: | Molecular orbital calculations of some extended sesquifulvalene compounds as On with olefins bridge and Tn with thiophenes bridge as well as their corresponding cyclopentadienyl‐iron(II) coordination compounds as IOn and ITn at the hybrid density functional theory level demonstrate that the dipole moment depends linearly on the molecular size (n), and the linear polarizability depends linearly on n2 as well as the first hyperpolarizability also has a linear dependence on n3. |
| Keywords: | sesquifulvalene sandwich complexes nonlinear optics hyperpolarizability density functional calculations |