ORGANIC CHEMICAL PHYSICS.
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 31, 1969
- Accession Number
- AD0702534
Entities
People
- Michael J. S. Dewar
Organizations
- University of Texas at Austin