Literature DB >> 16953441

Localized and delocalized perfluorosemibullvalenes.

Hai-Shun Wu1, Jianfeng Jia, Haijun Jiao.   

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.

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Year:  2006        PMID： 16953441     DOI： 10.1007/s00894-006-0142-y

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  7 in total

1.  Homoaromaticity.

Authors:  R V Williams
Journal:  Chem Rev       Date:  2001-05       Impact factor: 60.622

2.  A C2v-symmetric barbaralane.

Authors:  Markus Reiher; Barbara Kirchner
Journal:  Angew Chem Int Ed Engl       Date:  2002-09-16       Impact factor: 15.336

3.  Density-functional approximation for the correlation energy of the inhomogeneous electron gas.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1986-06-15

4.  Are 1,5-disubstituted semibullvalenes that have C2v equilibrium geometries necessarily bishomoaromatic?

Authors:  Eric C Brown; Daven K Henze; Weston Thatcher Borden
Journal:  J Am Chem Soc       Date:  2002-12-18       Impact factor: 15.419

5.  The Equilibrium between Localized and Delocalized States of Thermochromic Semibullvalenes and Barbaralanes-Direct Observation of Transition States of Degenerate Cope Rearrangements.

Authors:  H Quast; M Seefelder
Journal:  Angew Chem Int Ed Engl       Date:  1999       Impact factor: 15.336

6.  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.

Authors:  Alan C Goren; David A Hrovat; Maximilian Seefelder; Helmut Quast; Weston Thatcher Borden
Journal:  J Am Chem Soc       Date:  2002-04-03       Impact factor: 15.419

7.  Neutral bishomoaromatic semibullvalenes.

Authors:  Hai-Shun Wu; Haijun Jiao; Zhi-Xiang Wang; Paul v R Schleyer
Journal:  J Am Chem Soc       Date:  2003-09-03       Impact factor: 15.419
  7 in total

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