RHENIUM PICRIC ACID COMPLEX AND SOME CNDO-CALCULATIONS ON TNB, TNT AND PICRIC ACID

Authors
ELSHAHAWY AS MAHFOUZ RM KHALIL ZH
Citation
As. Elshahawy et al., RHENIUM PICRIC ACID COMPLEX AND SOME CNDO-CALCULATIONS ON TNB, TNT AND PICRIC ACID, Spectroscopy letters, 30(3), 1997, pp. 473-482
Citations number
13
Categorie Soggetti
Spectroscopy
Journal title
Spectroscopy letters → ACNP
ISSN journal
00387010
Volume
30
Issue
3
Year of publication
1997
Pages
473 - 482
Database
ISI
SICI code
0038-7010(1997)30:3<473:RPACAS>2.0.ZU;2-7
Abstract
Via CNDO-SCF calculations, the charge densities, ionization potentials , electron affinities and dipole moments were calculated for trinitrob enzene, TNB, trinitrotoluene, TNT, and picric acid using the closed sh ell system eigenvectors. Also, the electronic energies, total energies and binding energies of ground state of these compounds have been cal culated. Rhenium-Picric acid complex was prepared and characterized by HPLC.