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局域化和离域化的全氟半环戊二烯并环戊烯

Localized and delocalized perfluorosemibullvalenes.

作者信息

Wu Hai-Shun, Jia Jianfeng, Jiao Haijun

机构信息

Department of Chemistry, Shanxi Normal University, Linfen, 041004, China.

出版信息

J Mol Model. 2007 Jan;13(1):133-6. doi: 10.1007/s00894-006-0142-y. Epub 2006 Sep 5.

DOI:10.1007/s00894-006-0142-y
PMID:16953441
Abstract

On the basis of the experimental Gibbs free-energy barrier of the degenerate Cope arrangement in semibullvalene, B3P86 shows the best agreement, while B3LYP and MP2 underestimate and CCSD(T) overestimates the barrier. The substituent effect proposal by Hoffmann has been verified. In contrast to semibullvalenes with either localized energy-minimum structures or delocalized transition-state structures, perfluorosemibullvalene has both localized and delocalized energy-minimum structures that are very close in energy.

摘要

基于半富烯中简并科佩重排的实验吉布斯自由能垒，B3P86表现出最佳的一致性，而B3LYP和MP2低估了该能垒，CCSD(T)高估了该能垒。霍夫曼提出的取代基效应已得到验证。与具有局域能量最低结构或离域过渡态结构的半富烯不同，全氟半富烯同时具有能量非常接近的局域和离域能量最低结构。

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本文引用的文献

1
The Equilibrium between Localized and Delocalized States of Thermochromic Semibullvalenes and Barbaralanes-Direct Observation of Transition States of Degenerate Cope Rearrangements.热致变色半环戊二烯和巴尔巴拉烯的定域态和离域态之间的平衡——简并 Cope 重排过渡态的直接观察。
Angew Chem Int Ed Engl. 1999;38(8):1064-7. doi: 10.1002/(SICI)1521-3773(19990419)38:8<1064::AID-ANIE1064>3.0.CO;2-U.
2
Neutral bishomoaromatic semibullvalenes.中性双高芳香性半蒈二烯体。
J Am Chem Soc. 2003 Sep 3;125(35):10524-5. doi: 10.1021/ja036403r.
3
Are 1,5-disubstituted semibullvalenes that have C2v equilibrium geometries necessarily bishomoaromatic?
具有C2v平衡几何结构的1,5-二取代半环戊二烯是否必然是双同芳香性的？
J Am Chem Soc. 2002 Dec 18;124(50):14977-82. doi: 10.1021/ja027392p.
4
A C2v-symmetric barbaralane.一种具有C2v对称性的巴贝烷。
Angew Chem Int Ed Engl. 2002 Sep 16;41(18):3429-33. doi: 10.1002/1521-3773(20020916)41:18<3429::AID-ANIE3429>3.0.CO;2-Y.
5
The search for bishomoaromatic semibullvalenes and barbaralanes: computational evidence of their identification by UV/Vis and IR spectroscopy and prediction of the existence of a blue bishomoaromatic semibullvalene.双高芳香性半蒈二烯和二高篮烯的探索：通过紫外/可见光谱和红外光谱对其进行鉴定的计算证据以及蓝色双高芳香性半蒈二烯存在的预测。
J Am Chem Soc. 2002 Apr 3;124(13):3469-72. doi: 10.1021/ja0122290.
6
Homoaromaticity.同芳香性
Chem Rev. 2001 May;101(5):1185-204. doi: 10.1021/cr9903149.
7
Density-functional approximation for the correlation energy of the inhomogeneous electron gas.非均匀电子气相关能的密度泛函近似
Phys Rev B Condens Matter. 1986 Jun 15;33(12):8822-8824. doi: 10.1103/physrevb.33.8822.