富勒烯氮杂环衍生物的分子第一超极化率理论研究-南京师范大学学报.PDF

32 3 () Vol. 32 No. 3 2009 9 JOURNAL OF NANJING NORMAL UNIVERSITY ( Natural S ien e Edition) Sep, 2009 C 富勒烯氮杂环衍生物的分子 36 第一超极化率理论研究 钱 旭, 朱小蕾, 邵景玲, 贾玉波 (, 210009) [ ] HF /3-21G 18 C , 36 . CPHF /3-2 1G . , , , D--A . R . C / , 36 max . [ ] C , CPHF, 36 [ ] O 613. 7 1 [] A [ ] 100 1-4616( 2009) 03-0066-05 Theoretical Study on theMolecular FirstHyperpolarizability of theC36 FullereneDerivativesW ith NitrogenHeterocycle Q ian X u, Z hu X iao le,i Shao J ing ling, J ia Yubo ( S h ool of Chem istry and Chem i al Engin eering, Nanjing Un iversity ofT e hnology, N anjing 21009, Ch ina) bstract:The stru tures of 18 C36 fu llerene derivatives w ith n itrogen hetero y le are optmi ized at the HF /3-2 1G leve.l V ibrational frequen y analysis is perform ed at the sam e level to assure whether the optmi ized stru tures are stab le or not. The first hyperpolarizabilities and other physi al properties of them are al ulated at the CPHF /3-21G level. Results dem onstrate that the des igned m ole ules are one-dmi ensional harge transfer system s, bu t som e properties of these mole- ules are d ifferent from those of the traditional D--A sy stem s. The substitute ( R) w ith a eptors and sm aller frontier orb ital energy gap an effe tively in rease the first hyperpolarizab ility of the system s. The C36 fullerene derivatives w ith n itrogen hetero y le are novel non-linear opti al m ater