Neighboring group stabilization by sigma-holes

O'Hair, Richard A. J., Williams, Craig M. and Clark, Timothy (2010) Neighboring group stabilization by sigma-holes. Journal of Molecular Modeling, 16 3: 559-565. doi:10.1007/s00894-009-0567-1


Author O'Hair, Richard A. J.
Williams, Craig M.
Clark, Timothy
Title Neighboring group stabilization by sigma-holes
Formatted title
Neighboring group stabilization by σ-holes
Journal name Journal of Molecular Modeling   Check publisher's open access policy
ISSN 1610-2940
0949-183X
0948-5023
Publication date 2010-03-01
Year available 2009
Sub-type Article (original research)
DOI 10.1007/s00894-009-0567-1
Volume 16
Issue 3
Start page 559
End page 565
Total pages 7
Place of publication Heidelberg, Germany
Publisher Springer
Collection year 2011
Language eng
Abstract We have used density-functional theory to investigate the neighboring-group stabilization of iodine, arsenic, and phosphorus-centered oxyanion moieties in species such as deprotonated 2-iodoxybenzoic acid (IBX) and its analogs. The magnitudes of different stabilizing effects and further candidates for analogous stabilization are analyzed. © Springer-Verlag 2009
Keyword Density functional theory
Sigma-hole
IBA
IBS
IBX
2-iodoxybenzoic
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Available online: 15 August 2009

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2011 Collection
School of Chemistry and Molecular Biosciences
 
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Created: Sun, 21 Feb 2010, 10:03:49 EST