The importance of lone pair electron delocalization in the cis-trans isomers of 1,2-dibromoethenes

Chemistry Letters

Volumn 34, Issue 8, 2005, Pages 1190-1191

  Yamamoto, Takashi ^a   Kaneno, Daisuke ^a   Tomoda, Shuji ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 26844571340     PISSN: 03667022     EISSN: None     Source Type: Journal    
DOI: 10.1246/cl.2005.1190     Document Type: Article

References (11)

1. "Chemical Bonding and Molecular Geometry. From Lewis to Electron Densities," ed. by R. J. Gillespie and P. L. A. Popelier, Oxford University Press, Oxford (2001).
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4. CC* delocalization in cis-1,2-difluoroethene are corrected (original: 24.44, corrected: 25.44). Conclusions based on the corrected data are entirely consistent with the predominant LP delocalization as the major origin of the cis-effect. This will be discussed in more detail in a future full paper.
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6. All computations were performed with "Gaussian 98, Revision A.7," Gaussian, Inc., Pittsburgh PA (1998).
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8. Experimental errors were derived from the literature ("Structure data of free Polyatomic Molecules," K. Kuchitsu, Springer-Verlag (1994)) and its appendix.
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