First Hyperpolarizability Evolutions of Some Extended Sesquifulvalene Compounds

Molecular orbital calculations of some extended sesquifulvalene compounds as On with olefins bridge and T,, with thiophenes bridge as well as their corresponding cyclopentadienyl-iron（II） coordination compounds as 10n and ITn at the hybrid density functional theory level demonstrate that the dipole...

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Published inChinese journal of chemistry Vol. 29; no. 7; pp. 1366 - 1372
Main Author 莽朝永 刘彩萍 杨志毅 彭丽 吴克琛
Format Journal Article
LanguageEnglish
Published Weinheim WILEY-VCH Verlag 01.07.2011
WILEY‐VCH Verlag
Wiley Subscription Services, Inc
Subjects
density functional calculations
hyperpolarizability
nonlinear optics
sandwich complexes
sesquifulvalene
分子大小
分子轨道
化合物
密度泛函理论
演化
环戊二烯
第一超极化率
线性极化
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Summary:Molecular orbital calculations of some extended sesquifulvalene compounds as On with olefins bridge and T,, with thiophenes bridge as well as their corresponding cyclopentadienyl-iron（II） coordination compounds as 10n and ITn at the hybrid density functional theory level demonstrate that the dipole moment depends linearly on the mo- lecular size （n）, and the linear polarizability depends linearly on n~ as well as the first hyperpolarizability also has a linear dependence on n^3.
Bibliography:31-1547/O6
Molecular orbital calculations of some extended sesquifulvalene compounds as On with olefins bridge and T,, with thiophenes bridge as well as their corresponding cyclopentadienyl-iron（II） coordination compounds as 10n and ITn at the hybrid density functional theory level demonstrate that the dipole moment depends linearly on the mo- lecular size （n）, and the linear polarizability depends linearly on n~ as well as the first hyperpolarizability also has a linear dependence on n^3.
sesquifulvalene, sandwich complexes, nonlinear optics, hyperpolarizability, density functional calculations
Mang, Chaoyong Liu, Caiping Yang, Zhiyia Peng, Lia Wu, Kechen（a Institute of Pharmaceutical Science, College of Pharmaceutical Science and Chemistry, Dali University, Dali, Yunnan 671000, China; b State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences, Fuzhou, Fujian 350002, China）
the Innovation Foundation for New Researchers in Dali University - No. KY421040
istex:F9D825753D1014A2F1DB7620148FBD41DCB8FC2A
the National Natural Science Foundation of China - No. 20573114
ArticleID:CJOC201180256
the Scientific Foundation of Education Department in Yunnan Province in China - No. 07Z11621
ark:/67375/WNG-X49MHFLS-J
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
ISSN:1001-604X
1614-7065
DOI:10.1002/cjoc.201180256