Quantum-Mechanical Studies on Chemical Reactivity and Ballistic Chemistry. III. Effect of Assumed Molecular Geometry of CNDO/2 Electron Distribution for Some Tetrazole Derivatives,
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)
Document Details
- Document Type
- Technical Report
- Publication Date
- May 01, 1972
- Accession Number
- AD0746614
Entities
People
- Michael A. Schroeder
- Ray C. Makino
- William M. Tolles
Organizations
- Ballistic Research Laboratory