氮蒽衍生物的分子第一超极化率的理论研究-南京师范大学学报.PDF

31 2 () Vol. 31 No. 2 2008 6 JOURNAL OF NANJING NORMAL UNIVERSITY ( N tur l Science Edition) Jun, 2008 氮蒽衍生物的分子第一超极化率的理论研究 邵志雅, 朱小蕾, 钱 旭 (, 210009) [ ] HF /6- 31G( d) / /CPHF /6- 31G ( d). , 4, 11. HOMO- LUMO N . 1 , , . [ ] , HF, , [ ] O623. 6 1 [] A [ ] 100 1-4616( 2008) 02-0080-07 Theoretical Study onM olecular First-order Hyperpolarizabilities ofAcridine Derivatives Sh o Zh iy , Zhu X i ole,i Q i n Xu (C ollege of Ch em istry nd Chem ic lEng ineering, N njing Un iversity of Technology, N njing 210009, Ch in ) Abstract: The structu res of crid ine deriv tives re optmi ized t theH F/6- 31G( d) leve.l The first hyperpol riz bilities of these molecu les re c lcu l ted t the CPH F/6 - 31G ( d) leve.l It is found th t the electron-donor substituents tt - ched to 4- position on benzene ring nd the electron- cceptor substituen ts tt ched to 11- position on nother benzene ring is f vor b le for incre s ing the first hyperpol riz b lities of cridine deriv tives. The resu lts demonstr te th t the kinds of donor- cceptor substituen ts on benzene, HOMO - LUMO energy g p, nd lone-p ir electrons of N1 tom h ve signifi- c nt effects on molecu l r first-order hyperpol riz blity. On the other h nd, the cridine deriv tives re new NLO m teri- ls w ith good visib le- tr nsp rent nd therm l st bility. K ey words: crid ine deriv tive, H F, nonline r optics, first hyperpol riz bility ( NLO ), NLO , [ 1- 12] . . [ 4] , D- P- A . , . , P . NLO