新型D-π-A分子的设计及第一超极化率的理论研究

New D-π-A Molecules Design and Theoretical Study on the First Hyperpolarizability

采用HF/6-31G(d)//CPHF/6-31G(d)方法研究了42个设计D-π-A分子的结构、分子的第一超极化率和其它物理性质.研究结果表明,取代基、分子内电荷转移、前线轨道能隙和偶极矩等对设计分子的第一超极化率有影响.本文的研究结果为设计和合成性能优良的有机非线性光学(NLO)材料提供理论指导.

The optimized geometries, first hyperpolarizabilities, and other physical properties of the designed 42 D -π- A molecules are investigated using the HF/6-31 G （d）//CPHF/6-31G （d） method. The effect of substituents, charge transfers between intramolecular atoms, energy gaps （Euumo and EnoMo ） , and the dipole moments on the first hyperpo- larizabilities of systems is discussed based on the calculated results, which provides theoretical instruction for designing and synthesizing high-performance organic nonlinear optical （NLO） materials.