Accession Number : ADA285976


Title :   Computational Evaluation of the Feasibility of Nitrating Precursors to C12N12O12


Descriptive Note : Technical rept.


Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY


Personal Author(s) : Politzer, Peter ; Grice, M. E.


Full Text : http://www.dtic.mil/get-tr-doc/pdf?AD=ADA285976


Report Date : 20 OCT 1994


Pagination or Media Count : 7


Abstract : In order to determine the feasibility of nitrating the immediate precursors of 1, we have computed the average local ionization energies on their surfaces and compared their minimum values to those of mono-, di- and trinitrobenzene. Our results indicate that there is a reasonable likelihood of being able to nitrate the precursors of 1. C12N12O12, Nitration, Average local ionization energies


Descriptors :   *COMPUTATIONS , *PRECURSORS , *CARBON , *OXYGEN , *NITRATION , TEST AND EVALUATION , ELECTRONS , NITROBENZENES , HARTREE FOCK APPROXIMATION , NITRATES , IONIZATION , SURFACES , QUANTUM THEORY , REMOVAL , BENZENE


Subject Categories : INORGANIC CHEMISTRY
      ORGANIC CHEMISTRY
      PHYSICAL CHEMISTRY
      QUANTUM THEORY AND RELATIVITY


Distribution Statement : APPROVED FOR PUBLIC RELEASE