[1]贾玉波,江丽芝,朱小蕾,等.含氮和硼掺杂的六元环的非线性光学化合物的几何结构和第一超极化率[J].南京师大学报(自然科学版),2009,32(04):72-76.
　Jia Yubo,Jiang Lizhi,Zhu Xiaolei.Geometries and First Hyperpolarizabilities of Nonlinear Optical Compounds Containing Nitrogen-and Boron-doped Six-membered Rings[J].Journal of Nanjing Normal University(Natural Science Edition),2009,32(04):72-76.
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含氮和硼掺杂的六元环的非线性光学化合物的几何结构和第一超极化率()
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《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

卷:
第32卷
期数:
2009年04期
页码:
72-76
栏目:
化学
出版日期:
2009-12-30

文章信息/Info

Title:
Geometries and First Hyperpolarizabilities of Nonlinear Optical Compounds Containing Nitrogen-and Boron-doped Six-membered Rings
作者:
贾玉波;江丽芝;朱小蕾;
南京工业大学化学化工学院, 材料化学工程国家重点实验室, 江苏南京210009
Author(s):
Jia Yubo; Jiang Lizhi; Zhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
关键词:
HF;  杂环;  非线性光学;  第一超极化率
Keywords:
HF;  heterocycle;  non- linea r optics;  first hyperpo la rizab ility
分类号:
O641.1
摘要:
采用HF/6-31G(d)//CPHF/6-31G(d)方法研究了含氮和硼掺杂的六元环非线性光学化合物的优化结构、第一超极化率和其它物理性质.根据计算结果分析和讨论了推/吸电子基团的取代位置和极化率对体系的超极化率的影响.本文的研究结果有助于设计新型的非线性光学材料.
Abstract:
The optim ized structures, first hype rpo lar izab ilities and other physical prope rties o f title mo lecu les are invest-i gated using theH F/6- 31G( d) / /CPH F /6- 31G( d) m ethod. The effec t of substituen t pos ition o f donor /accepto r and po larizability on the first hype rpo larizab ilities of sy stem s is analyzed and discussed based on the results, wh ich is helpfu l fo r design ing novel non- linear optica lm ater ia ls.

参考文献/References:

[ 1] D irk CW, Ka tzH E, Sch illingM L. Use of th iazo le rings to enhancem olecu lar second o rder non linear optica l susceptib ilities[ J]. Chem M ater, 1990, 2( 6): 700-705.
[ 2] Cheng Lap Tak, Tam W ilson, M arde r Se th R, et a.l Exper im enta l investigations o f o rganicm o lecular non linear optical po la rlzabllities. 2. a study of conjugation dependences[ J]. J Phy s Chem, 1991, 95( 26) : 10 643-10 652.
[ 3] M iller R D, LeeV Y, M oy lan C R. Substituted azo le derivativ es as nonlinea r optica l chromophores[ J]. Chem M a ter, 1994,6( 7), 1 023-1 032.
[ 4] M eyers F, B rCdas J L, Zyss J. E lectron ic structure and non linea r optical prope rties of push-pull po lyenes: theoretica l invest-igation o f benzod ith ia po lyena ls and dith io lene po lyenals[ J] . J Am Chem So c, 1992, 114( 8): 2 914-2 921.
[ 5] Groenendaa l L, Bru in ing M J, H endr ickx E H J, et a.l Synthesis and nonlinea r optica l properties o f a ser ies o f donor- oligopyrro le- acceptorm o lecules[ J] . Chem M ater, 1998, 10( 1): 226-234.
[ 6] M anuelaM, Raposo aM, K irsch G. Fo rmy lation, dicyanov iny lation and tricyan-ov inylation of 5- alkoxy-and 5-am ino-substituted2, 2. -b ith iophenes[ J]. Te trahedron, 2003, 59( 26): 4 891-4 899. .
[ 7] Ba tista R M F, Costa S P G. Synthesis of new fluo rescent 2-( 2c,2d-b ithieny l)-1, 3-benzoth iazo les[ J] . Tetrahedron Lett,2004, 45( 13): 2 825-2 828.
[ 8] Choon Sup Raa, Seok Chan K im. P-Br idg ing 1, 3-H e terocyc lic a roma tic r ings and the first hyperpo larizability of nonlinea r optical compounds[ J]. JMo l Struct( Theoch iem ), 2004, 677( 1 /3): 173-178.
[ 9] Janczarek I Fuks, Luc J, Sahraou iB, e t a .l Th ird-order non linea r optical figure o fm erits for conjuga ted TTF) qu inonem o lecules[J]. J Phys Chem B, 2005, 109( 20) : 10 179-10 183.
[ 10] Nand i Prasanta Kum ar, M andal K. Theoretica l study o f static second-o rder non linear optica l properties of push-pu ll heteroquinono id dim ers[ J] . JM ol Struc t ( Theochiem ), 2006, 760( 1 /3) : 235-244.
[ 11] Brasse let S, Cheri oux F, Audebert P, et a.l New oc tupo lar sta r-shaped strucures for quadratic nonlinea r optics[ J] . Chem M a ter, 1999, 11( 7) : 1 915-1 920.
[ 12] Shu Y C, Gong Z H, Shu C F. Syn thesis and character ization of non linear optical chromophores w ith conform ationally locked polyenes possessing enhanced therma l stab ility [ J]. Chem M a ter, 1999, 11( 6): 1 628-1 632.
[ 13] Ga lli S, M asc iocch iN, C ariati E, et a .l Quest for second-harm onic-generation-activ e coo rdina tion po lyme rs: synthesis and properties of silver( I) pyr im idino la tes[ J]. Chem M ater, 2005, 17( 19): 4 815-4 824.
[ 14] Zhu X L, You X Z, ZhangY. A nove l approach to calcu lation o f the second- order non linear optical susceptib ilities o f organic cry sta ls based on energy-band theo ry[ J] . Chem Phy s, 2000, 254( 2 /3): 287-296.
[ 15] Li Zhong. an, Dong Shoucheng, Yu Gu,i et a.l Novel second-order non linear optical ma in-chain polyurethanes: adjustab le subtle structure, improv ed therm a l stability and enhanced non linear optica l property[ J]. Po lym er, 2007, 48( 19): 5 520-5 529.
[ 16] Ugurlu G, Kasap E, Kantarc i Z, et a.l A theoretica l study of the linea r, non linear optical prope rties and conform ationa l analysis o f 3-pheny lthiophene and its fluoro de riva tives w ith torsional dependence[ J]. JMo l Struc t, 2007: 834-836, 508-515.
[ 17] 王娟娟, 朱小蕾, 陈凯. 1, 2, 3, 4-四氢喹唑啉衍生物的第一超极化率的理论研究[ J]. 南京师大学报: 自然科学版,2006, 29( 2): 66-72.
[ 18] Exner K, Sch leyer P von R. Planar hexacoo rd ina te carbon: a v iable possib ility[ J] . Science, 2000, 290: 1 937-1 940

备注/Memo

备注/Memo:
基金项目: 江苏省科技厅自然科学基金( BK2008372)、国家自然科学基金( 20706029和20876073)资助项目.
通讯联系人: 朱小蕾, 博士, 教授, 研究方向: 分子模拟. E-mail:xlzhu@ n ju t. edu. cn
更新日期/Last Update: 2013-04-23