Prediction of Properties and Behavior of Materials.
Final scientific rept.,
TEXAS UNIV AT AUSTIN DEPT OF CHEMISTRY
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A semiempirical SCF MO treatment MINDO3 has been developed which for the first time seems to allow mechanisms of organic reactions to be predicted in greater detail and with more certainity than could be achieved by experiment, and at much less cost. Calculations for a number of reactions have already led to novel and unexpected mechanism conclusions of major importance. In this connection experimental work has also been carried out on the Cope and Cornforth rearrangements. A high resolution photoelectron spectrometer has been constructed and used to study a variety of organic and organometallic compounds. A number of new nematic liquid crystals have been prepared and novel conclusions reached concerning the effect of structure on mesophase stability.
- Organic Chemistry
- Atomic and Molecular Physics and Spectroscopy