新设计的α-低聚呋喃-碱金属配合物的第一超极化率的理论研究

Theoretical Study on the First Hyperpolarizability of New α-oligofuran-alkali Metal Complexes

采用B3LYP/6-31G(d)//BHandHLYP/6-31G(d)方法研究了36个低聚呋喃-碱金属配合物的结构、分子的第一超极化率和其他物理性质.研究结果表明,体系的能隙、R2、极化率、碱金属间的距离、碱金属上的电荷转移以及氧环大小等对体系的第一超极化率有影响.本文的研究结果对设计和合成新型的非线性光学(NLO)材料有一定帮助.

The optimized geometries, first hyperpolarizabilities, and other physical properties of 36 α-oligofuran-alkali metal complexes are studied at the B3LYP/6- 31G（ d）//BHandHLYP/6- 31G （d） level. The effect of energy gap （ELUMO and EHOMO）, R2, polarizability, the distance between two alkali metal atoms, charge transfer on alkali metals, and size of oxygen ring on the first hyperpolarizabilities of systems is discussed based on the calculated results, which provides help for designing and synthesizing new nonlinear optical （NLO） materials.