Accession Number : AD0702534

Title :   ORGANIC CHEMICAL PHYSICS.

Descriptive Note : Final rept. 1 Dec 65-31 Dec 69,

Corporate Author : TEXAS UNIV AUSTIN DEPT OF CHEMISTRY

Personal Author(s) : Dewar,Michael J. S.

Report Date : 31 DEC 1969

Pagination or Media Count : 48

Abstract : Presented is a summary of research to develop a semiempirical SCF MO treatment of organic molecules, accurate enough to be used as a practical chemical tool in the study of their structures and reactivities. This has involved a combined theoretical-experimental approach, i.e. the experimental work providing data needed to determine parameters in the theoretical treatment and tests of predictions. The latest treatment (MINDO/2) gives heats of atomization mostly to plus or minus 5 kcal/mole, bond lengths to plus or minus 0.03A, and force constants to plus or minus 10% for hydrocarbons and plus or minus 25% for compounds containing nitrogen or oxygen. Published reports and those in progress are listed.

Descriptors :   (*MOLECULAR ORBITALS, *MOLECULAR STRUCTURE), NAPHTHALENES, CHEMICAL BONDS, NUCLEAR MAGNETIC RESONANCE, DIENE SYNTHESIS, POLYMERS, QUINONES

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE