QUANTUM ORGANIC CHEMISTRY.
Final rept. 1 Oct 65-31 Mar 70,
CALIFORNIA UNIV BERKELEY DEPT OF CHEMISTRY
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Experimental data obtained have been correlated with quantum mechanical calculations in the development of molecular orbital methods for application to organic systems. Experimental solvolysis rates were obtained for a variety of polycyclic arylmethyl p-toluensulfonates in acetic acid. The final sigma-plus values gave satisfactory correlations with SCF-pi methods. Experimental results on protodetritiations of aromatic hydrocarbons in trifluoracetic acid were combined with results in the literature to produce a consistent scale of aromatic electrophilic substitution reactivities for a wide variety of compounds. The pi-systems alone gave good correlations both with SCF-pi and CNDO methods. Author
- Atomic and Molecular Physics and Spectroscopy