Accession Number : ADA274612


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


Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY


Personal Author(s) : Murray, Jane S ; Paulsen, Kim ; Politzer, Peter


Full Text : http://www.dtic.mil/dtic/tr/fulltext/u2/a274612.pdf


Report Date : 27 Dec 1993


Pagination or Media Count : 16


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.


Descriptors :   *MOLECULAR SPECTROSCOPY , *CHEMICAL ANALYSIS , *ELECTROSTATICS , BENZENE , SYNTHESIS(CHEMISTRY) , HYDROGEN , HALOGENS , METHANES , MOLECULAR ELECTRONICS , SURFACES , CHEMICAL BONDS , CHEMICAL REACTIONS , MOLECULE MOLECULE INTERACTIONS , QUALITATIVE ANALYSIS


Subject Categories : Physical Chemistry
      Electricity and Magnetism
      Atomic and Molecular Physics and Spectroscopy


Distribution Statement : APPROVED FOR PUBLIC RELEASE