ICCAS OpenIR
Design of novel X-type second-order nonlinear optical chromophores with low ground state dipole moments and large first hyperpolarizabilities
Qin, AJ; Bai, FL; Ye, C
2003-08-01
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
Volume631Pages:79-85
AbstractThe novel low ground state dipole moment X-type second-order nonlinear optical (NLO) chromophores with dicyanovinyl group as acceptor and methylene-1,3-dithiole group as donor have been designed and theoretically investigated by employing AM1/FF approach. The electronic properties of the designed chromophores were investigated by ZINDO/S-CI method. The calculated results show that the ground state dipole moment (mu(g)) of the designed chromophores are as low as 2 D and the zero-frequency first hyperpolarizabilities (beta(0)) of them can reach as high as 50 X 10(-30) esu. These characteristics are well coincided with the reported thermally stable X-type chromophores and the one-dimensional low mu(g) chromophores. It is considered that the low ground state dipole moments may originate from their structural properties (including the ring-locking effect, steric hindrance factor and donor and acceptor properties). The large beta(0) values are analyzed by utilizing two-level model. In addition, the merit of the low mu(g) of the NLO chromophores when they are incorporated into polymers has been also discussed. With the decrease of mu(g) the NLO coefficient d(33) of the poled polymers have not been reduced due to the increase of the number density of chromophores in polymers. So the suitable low mu(g) chromophores are one of the solutions for the optical loss and enhancing the NLO coefficient of the poled polymer in the practical applications. (C) 2003 Elsevier B.V. All rights reserved.
KeywordNonlinear Optical Chromophores Design Low Ground State Dipole Moments First Hyperpolarizability
DOI10.1016/S0166-1280(03)00205-7
Indexed BySCI
Language英语
WOS IDWOS:000184518300009
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:16[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/80648
Collection中国科学院化学研究所
Corresponding AuthorYe, C
Affiliation1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Organ Solids Lab, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
Recommended Citation
GB/T 7714
Qin, AJ,Bai, FL,Ye, C. Design of novel X-type second-order nonlinear optical chromophores with low ground state dipole moments and large first hyperpolarizabilities[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2003,631:79-85.
APA Qin, AJ,Bai, FL,&Ye, C.(2003).Design of novel X-type second-order nonlinear optical chromophores with low ground state dipole moments and large first hyperpolarizabilities.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,631,79-85.
MLA Qin, AJ,et al."Design of novel X-type second-order nonlinear optical chromophores with low ground state dipole moments and large first hyperpolarizabilities".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 631(2003):79-85.
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