CAJ | 학술논문

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.
채용HF/6-31G(d)//CPHF/6-31G(d)방법연구료42개설계D-π-A분자적결구、분자적제일초겁화솔화기타물이성질.연구결과표명,취대기、분자내전하전이、전선궤도능극화우겁구등대설계분자적제일초겁화솔유영향.본문적연구결과위설계화합성성능우량적유궤비선성광학(NLO)재료제공이론지도.
The optimized geometries, first hyperpolarizabilities, and other physical properties of the designed 42 D-π-A molecules are investigated using the HF/6-31G (d)//CPHF/6-31G (d) method. The effect of substituents, charge transfers between intramolecular atoms, energy gaps (E_(LUMO) and E_(HOMO)), and the dipole moments on the first hyperpolarizabilities of systems is discussed based on the calculated results, which provides theoretical instruction for designing and synthesizing high-performance organic nonlinear optical (NLO) materials.