Molecular Surface Electrostatic Potentials in the Analysis of Non- Hydrogen-Bonding Noncovalent Interactions

Abstract

Electrostatic potentials computed on molecular surfaces are used to analyze some noncovalent interactions that are not in the category of hydrogen bonding, e.g. halogen bonding . The systems examined include halogenated methanes, substituted benzenes, s-tetrazine and 1,3-bisphenylurea. The data were obtained by ab initio SCF calculations.

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Document Details

Document Type
Technical Report
Publication Date
Dec 27, 1993
Accession Number
ADA274612

Entities

People

  • Jane S. Murray
  • Kim Paulsen
  • Peter Politzer

Organizations

  • University of New Orleans

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  • Air Platforms

DTIC Thesaurus Topics

  • Abstracts
  • Chemical Synthesis
  • Chemistry
  • Crystal Structure
  • Crystals
  • Directional
  • Electrons
  • Halogens
  • Hydrogen
  • Hydrogen Bonds
  • Military Research
  • Molecules
  • New York
  • Organic Chemistry
  • Orientation (Direction)
  • Physical Properties
  • United States

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  • Chemistry

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