Accession Number : AD0746614

Title :   Quantum-Mechanical Studies on Chemical Reactivity and Ballistic Chemistry. III. Effect of Assumed Molecular Geometry of CNDO/2 Electron Distribution for Some Tetrazole Derivatives,

Corporate Author : BALLISTIC RESEARCH LABS ABERDEEN PROVING GROUND MD

Personal Author(s) : Schroeder,Michael A. ; Makino,Ray C. ; Tolles,William M.

Report Date : MAY 1972

Pagination or Media Count : 26

Abstract : As part of a program of quantum-mechanical calculations on chemical reactivity and ballistic chemistry, two parallel sets of CNDO/2 calculations have been carried out for 1H-5-aminotetrazole, 2-methyl-5-aminotetrazole, the 1,3-dimethyl-5-aminotetrazolium cation and the tetrazolate anion. In one set, the molecular geometry was represented by a regular pentagon 1.33 A on a side, and in the other the experimentally determined molecular geometries were used. The calculated electronic structures from the two sets of calculations are compared; both sets predict similar trends in variation of atomic charges and bond indices with structure. A brief discussion of the relative merits of various geometrical models is presented; it is again suggested that, in order to confine the advantages of both approaches, standard and experimentally determined geometries should be used side by side whenever possible. (Author)

Descriptors :   (*NITROGEN HETEROCYCLIC COMPOUNDS, *MOLECULAR ORBITALS), MOLECULAR STRUCTURE, WAVE FUNCTIONS, IONS, DIPOLE MOMENTS, RESONANCE

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE