An ab initio study on the polarizabilities of 1,5-diphenylpenta-2,4-dien-1-ones

作者：Wu D; Zhao B^*; Zhou ZH

来源：Journal of Molecular Structure (Theochem), 2004, 682(1-3): 83-88.

DOI：10.1016/j.theochem.2004.05.033

• ab initio
• 1,5-diphenylpenta-2,4-dien-1-one
• hyperpolarizability

The first-, second- and third-order polarizabilities of 26 derivatives of 1,5-diphenylpenta-2,4-dien-1- ones(DDOs) as well as 18 chalcones were systematically calculated and studied with ab initio molecular orbital method. It revealed that the DDO molecules had high hyperpolarizabilities, the intramolecular charge transfer from the diene portion to the carbonyl is the dominating contributor to the molecule charge transfer, and in turn the main influencing factor of hyperpolarizabilities. For mono-substituted DDOs, NH2, CH3O, CH3 and Br substituted on the phenyl attached to the diene (R-2 position) are very effective for enlarging, beta of the molecules. The stronger the ability of the R-2 donor is, the larger hyperpolarizabilities of the molecule should have. On the contrary, relatively week donor such as Br and Cl on the other end of the molecule (R-1 position) may be comparatively good for enhancing the molecule nonlinearities. For disubstituted DDOs, 6 values are determined by the results of the competition between the groups on R-1 and R-2. In order to make them work together to better the microscopic nonlinear optical property for designing effective materials, more attention should be paid to the nonlinear decisive part of the diene portion and choose strong donors such as NH2, CH3O, or CH3 on R-2 and weak donors such as H, Br or Cl on R-1.

• 出版日期2004-8-31
• 单位南京师范大学