Theoretical study on the interconversion of silabenzenes and their monocyclic non-aromatic isomers via the [1,3]-substituent shift: Interplay of aromaticity and Bent's rule

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	Theoretical study on the interconversion of silabenzenes and their monocyclic non-aromatic isomers via the [1,3]-substituent shift: Interplay of aromaticity and Bent's rule
	Wang, Xuerui ; Huang, Ying ; An, Ke ; Fan, Jinglan ; Zhu, Jun ; Zhu J(朱军)
刊名	http://dx.doi.org/10.1016/j.jorganchem.2014.08.018
	2014
关键词	Aromatic compounds Density functional theory Isomerization Isomers Silicon Synthesis (chemical)
英文摘要	Density functional theory (DFT) calculations were performed to examine the substituent effects on the interconversion of silabenzenes and their monocyclic non-aromatic isomers. A previous study suggested that aromaticity is the driving force for this process. Interestingly, our systematic calculations reveal that the contribution from aromaticity can be evaluated quantitatively (ca. 30 kcal mol-1). Thus it is the interplay of aromaticity and Bent's rule that determines their relative stabilities. In addition, strong correlations of reaction energies as well as reaction barriers have been identified against the s character of Si in the Si-X bonds, providing an important guide to the synthesis of silabenzenes. ? 2014 Elsevier B.V. All rights reserved.
语种	英语
出版者	Elsevier
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/89738]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Wang, Xuerui,Huang, Ying,An, Ke,et al. Theoretical study on the interconversion of silabenzenes and their monocyclic non-aromatic isomers via the [1,3]-substituent shift: Interplay of aromaticity and Bent's rule[J]. http://dx.doi.org/10.1016/j.jorganchem.2014.08.018,2014.
APA	Wang, Xuerui,Huang, Ying,An, Ke,Fan, Jinglan,Zhu, Jun,&朱军.(2014).Theoretical study on the interconversion of silabenzenes and their monocyclic non-aromatic isomers via the [1,3]-substituent shift: Interplay of aromaticity and Bent's rule.http://dx.doi.org/10.1016/j.jorganchem.2014.08.018.
MLA	Wang, Xuerui,et al."Theoretical study on the interconversion of silabenzenes and their monocyclic non-aromatic isomers via the [1,3]-substituent shift: Interplay of aromaticity and Bent's rule".http://dx.doi.org/10.1016/j.jorganchem.2014.08.018 (2014).