Accession Number : AD0711100

Title :   QUANTUM ORGANIC CHEMISTRY.

Descriptive Note : Final rept. 1 Oct 65-31 Mar 70,

Corporate Author : CALIFORNIA UNIV BERKELEY DEPT OF CHEMISTRY

Personal Author(s) : Streitwieser,Andrew , Jr

Report Date : MAR 1970

Pagination or Media Count : 33

Abstract : 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)

Descriptors :   (*HYDROCARBONS, *MOLECULAR ORBITALS), ALKANES, IONS, AROMATIC COMPOUNDS

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE