Jane S. Murray

Dr. Jane S. Murray

Department of Chemistry, The University of New Orleans, New Orleans, LA 70148, USA
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Research Focus & Metrics

Academic Career Length

37Years (1990-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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18 February 2011 in WIREs Computational Molecular Science
Verified
Journal Article
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JMJane S. Murray
Jane S. Murray
PPPeter Politzer
Peter Politzer

19 February 2013 in Physical Chemistry Chemical Physics
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Journal Article
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Peter PolitzerPeter Politzer
Peter Politzer
JMJane S. Murray
Jane S. Murray
TCTimothy Clark
Timothy Clark
A σ-hole bond is a noncovalent interaction between a covalently-bonded atom of Groups IV–VII and a negative site, e.g. a lone pair of a Lewis base or an anion. It involves a region of positive electrostatic potential, labeled a σ-hole, on the extension of one of the covalent bonds to the atom. The σ-hole is due to the anisotropy of the atom's charge distribution. Halogen bonding is a subset of σ-hole interactions. Their features and properties can be fully explained in terms of electrostatics and polarization plus dispersion. The strengths of the interactions generally correlate well with the magnitudes of the positive and negative electrostatic potentials of the σ-hole and the negative site. In certain instances, however, polarizabilities must be taken into account explicitly, as the polarization of the negative site reaches a level that can be viewed as a degree of dative sharing (coordinate covalence). In the gas phase, σ-hole interactions with neutral bases are often thermodynamically unfavorable due to the relatively large entropy loss upon complex formation.

11 December 2008 in Journal of Molecular Modeling
Verified
Journal Article
Closed access
PDF file
JMJane S. Murray
Jane S. Murray
PLPat Lane
Pat Lane
PPPeter Politzer
Peter Politzer

4 May 2011 in Journal of Molecular Modeling
Verified
Journal Article
Closed access
PDF file
JMJane S. Murray
Jane S. Murray
PLPat Lane
Pat Lane
TCTimothy Clark
Timothy Clark
KRKevin E. Riley
Kevin E. Riley
PPPeter Politzer
Peter Politzer

24 July 2007 in Journal of Molecular Modeling
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Journal Article
Closed access
PDF file
JMJane S. Murray
Jane S. Murray
PLPat Lane
Pat Lane
TCTimothy Clark
Timothy Clark
PPPeter Politzer
Peter Politzer

18 July 2017 in WIREs Computational Molecular Science
Verified
Journal Article
Closed access
PDF file
JMJane S. Murray
Jane S. Murray
PPPeter Politzer
Peter Politzer