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Theoretical investigation and molecular design of some azulene derivatives with large hyperpolarizabilities
Wang, P; Zhu, PW; Ye, C; Asato, AE; Liu, RSH
1999-09-02
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume103Issue:35Pages:7076-7082
AbstractThe molecular hyperpolarizabilities and electronic properties of some azulene-containing chromophores have been investigated by employing AM1/FF and ZINDO/S-CI approaches. The calculation results show good agreement with the experimental values. It is found that the nonalternant azulene ring can be regarded as a more efficient conjugation bridge compared with benzene and thiophene because of its lower delocalization energy. Enhanced beta values can be obtained by extending the conjugation length, altering substituted positions, or choosing appropriate substituents. The 1-donor-5-acceptor-azulenes are found to have large beta values and small dipole moments (e.g., the 1-dithioylidenemethyl-5-[2,2-dicyanovinylbutadienyl] azulene has a high beta(0) value of 181.7 x 10(-30) esu, which is close to the highest reported values and a relatively small dipole mu of 5.3 D), and the latter properties may be helpful in reducing chromophore-chromophore electrostatic interactions and in optimizing the chromophore loading level and the order parameter while incorporated into the polymer matrix.
Indexed BySCI
Language英语
WOS IDWOS:000082788000022
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:38[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/75176
Collection中国科学院化学研究所
Corresponding AuthorYe, C
Affiliation1.Chinese Acad Sci, Inst Chem, Organ Solids Lab, Ctr Mol Sci, Beijing 100080, Peoples R China
2.Univ Hawaii, Dept Chem, Honolulu, HI 96822 USA
Recommended Citation
GB/T 7714
Wang, P,Zhu, PW,Ye, C,et al. Theoretical investigation and molecular design of some azulene derivatives with large hyperpolarizabilities[J]. JOURNAL OF PHYSICAL CHEMISTRY A,1999,103(35):7076-7082.
APA Wang, P,Zhu, PW,Ye, C,Asato, AE,&Liu, RSH.(1999).Theoretical investigation and molecular design of some azulene derivatives with large hyperpolarizabilities.JOURNAL OF PHYSICAL CHEMISTRY A,103(35),7076-7082.
MLA Wang, P,et al."Theoretical investigation and molecular design of some azulene derivatives with large hyperpolarizabilities".JOURNAL OF PHYSICAL CHEMISTRY A 103.35(1999):7076-7082.
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