Theoretical study on-the organic NLO chromophores-1,3-dithiol-2-ylidene moiety as the electron-donating part

被引：0

作者：

Liu, XJ ^{[1
]}

Feng, JK ^{[1
]}

Ren, AM ^{[1
]}

Sun, JZ ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret Computat Chem, Changchun 130023, Peoples R China

来源：

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 2003年 / 24卷 / 03期

关键词：

NLO; 1,3-dithol-2-ylidene; INDO/CI; SOS formula;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We designed 12 organic NLO chromophores with 1,3-dithiol-2-ylidene moiety as the electron-donating part. At first we optimize the geometry with AMI-method, then gain the spectroscopy using IN-DO/CI method which has been tested to be effective for the conjugated molecules. On the basis of this, we designed the program-SOS expression for calculating the first hyperpolarizability beta and explained micromechanically. in order to offer a theoretical instruction for exploring NLO materials possessing good properties.

引用

页码：488 / 491

页数：4

共 13 条

[1] VERY LARGE QUADRATIC NONLINEARITIES IN SOLUTION OF 2 PUSH-PULL POLYENE SERIES - EFFECT OF THE CONJUGATION LENGTH AND OF THE END GROUPS
BARZOUKAS, M
BLANCHARDDESCE, M
JOSSE, D
LEHN, JM
ZYSS, J
[J]. CHEMICAL PHYSICS, 1989, 133 (02) : 323 - 329
[2] CHAIN-LENGTH DEPENDENCE OF THE QUADRATIC HYPERPOLARIZABILITY OF PUSH-PULL POLYENES AND CAROTENOIDS - EFFECT OF END-GROUPS AND CONJUGATION PATH
BLANCHARDDESCE, M
LEHN, JM
BARZOUKAS, M
LEDOUX, I
ZYSS, J
[J]. CHEMICAL PHYSICS, 1994, 181 (1-2) : 281 - 289
[3] PUSH-PULL POLYENES AND CAROTENOIDS - SYNTHESIS AND NON-LINEAR OPTICAL-PROPERTIES
BLANCHARDDESCE, M
LEDOUX, I
LEHN, JM
MALTHETE, J
ZYSS, J
[J]. JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1988, (11) : 737 - 739
[4] THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL
DEWAR, MJS
ZOEBISCH, EG
HEALY, EF
STEWART, JJP
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) : 3902 - 3909
[5] DESIGN OF CHROMOPHORIC MOLECULAR ASSEMBLIES WITH LARGE 2ND-ORDER OPTICAL NONLINEARITIES - A THEORETICAL-ANALYSIS OF THE ROLE OF INTERMOLECULAR INTERACTIONS
DIBELLA, S
RATNER, MA
MARKS, TJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (14) : 5842 - 5849
[6] FENG JK, 1991, CHEM J CHINESE U, V12, P819
[7] Gao XS, 1997, ACTA CHIM SINICA, V55, P242
[8] GAO XS, 1992, INT J QUAN CHEM, V42, P1947
[9] JEN AKY, 1991, J CHEM SOC CHEM COMM, P2057
[10] GREATLY ENHANCED 2ND-ORDER NONLINEAR OPTICAL SUSCEPTIBILITIES IN DONOR-ACCEPTOR ORGANIC-MOLECULES
KATZ, HE
SINGER, KD
SOHN, JE
DIRK, CW
KING, LA
GORDON, HM
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (21) : 6561 - 6563

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