Density functional theory study of silole‐fused tetramethyleneethane biradicals with orbital interactions
Density functional theory study of silole‐fused tetramethyleneethane biradicals with orbital interactions
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具有轨道相互作用的噻咯稠合四亚甲基乙烷双自由基的密度泛函理论研究
DOI：
10.1002/poc.1891
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发表时间：
2011
影响因子：
1.8
通讯作者：
H. Ikeda
中科院分区：
文献类型：
--
作者：
Y. Kano;K. Mizuno;H. Ikeda
采用密度泛函理论方法，在非限制Becke、三参数、Lee-Yang-Parr/cc-pVDZ水平上，研究了噻咯稠合四亚甲基乙烷（TME）（3，4-dimethylenesilole）双自由基7··的几何构型、单重态和三重态之间的能隙（S-T gap）、电子跃迁和分子轨道.以类似于母体TME双自由基的方式，7··的S-T间隙很小。计算了37··（λET = 450 nm）和17··（λET = 673 nm）的电子跃迁波长。这些差异归因于两个烯丙基基团轨道之间的相互作用，特别是在噻咯亚基中存在双σ*-π* 共轭，即π*-σ*-π* 共轭。版权所有© 2011约翰威利父子有限公司.
The geometries, energy gap between singlet and triplet states (S–T gap), electronic transitions, and molecular orbitals of the diphenyl derivative of the silole-fused tetramethyleneethane (TME) (3,4-dimethylenesilole) biradical 7•• were determined by using the density functional theory method at the unrestricted Becke, three-parameter, Lee–Yang–Parr/cc-pVDZ level. In a manner similar to that of the parent TME biradical, the S–T gap of 7•• is small. The wavelengths of electronic transitions of 37•• (λET = 450 nm) are calculated to be different from that of 17•• (λET = 673 nm). These differences are attributed to interactions between orbitals of the two allyl radical moieties, especially, the existence of double σ*–π* conjugation, that is, π*–σ*–π* conjugation, that takes place in the silole subunit. Copyright © 2011 John Wiley & Sons, Ltd.
DOI：
10.1039/b919279d
发表时间：
2010-01-28
期刊：
Chemical communications (Cambridge, England)
影响因子：
--
作者：
Liu Y;Villamena FA;Rockenbauer A;Zweier JL
通讯作者：
Zweier JL
预测四芳基环戊二烯酮的紫外可见光谱：使用 DFT 分子轨道能量模拟有机材料的电子跃迁。
DOI：
10.1021/jo701676x
发表时间：
2008
期刊：
The Journal of organic chemistry
影响因子：
--
作者：
Potter,RobertG;Hughes,ThomasS
通讯作者：
Hughes,ThomasS