Accession Number : AD0736843

Title :   Quantum Mechanical Studies of Chemical Reactivity and Ballistic Chemistry. II. Substituent Effects of Azolyl Groups,

Corporate Author : BALLISTIC RESEARCH LABS ABERDEEN PROVING GROUND MD

Personal Author(s) : Schroeder,Michael A.

Report Date : DEC 1971

Pagination or Media Count : 39

Abstract : Many observations in the literature indicate that the reactivity of side-chain substituents attached to azole rings depends markedly on the number and kind of heteroatoms and on their location relative to the reacting substituent. In general, two principal trends are observed: Substituents attached to carbon atoms located alpha- to pyrrole-type nitrogen seem to be more electron-withdrawing with regard to substituents than those located beta- to such an atom; Replacement of carbon by nitrogen causes the azole ring to become more electron-withdrawing or less electron-donating with regard to substituents. In the report the CNDO/2 calculations described in the previous report are discussed in an effort to arrive at a detailed understanding of the reasons for these trends. (Author)

Descriptors :   (*PYRROLES, *CHEMICAL BONDS), (*MOLECULAR ORBITALS, PYRROLES), NITROGEN HETEROCYCLIC COMPOUNDS, CHEMICAL REACTIONS, MOLECULAR STRUCTURE, SOLVENT ACTION, REACTION KINETICS, RESONANCE, NUCLEAR MAGNETIC RESONANCE

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE