Theoretical studies on the electronic structures and reactivities of some aromatic and heteroaromatic compounds

Abstract

Abstract of a thesis entitled "Theoretical Studies on the Electronic Structures and Reactivities of some Aromatic and Heteroaromatic Compounds" submitted by Herbert Frederick Beer, M.A., (Cantab.) (Bede College), a candidate for the degree of Master of Science, 1973. All valence electron CNDO/2 SCF110 calculations have been performed on some fluoro, chloro and methoxy derivatives of benzene, pyridine and the diazines. The charge distributions and the dipole moments, calculated from them are discussed and compared with the available experimental data. The relative basicities of the derivatives of pyridine and the diazines were investigated and an attempt made to correlate the results with known pK(_a) values. Localisation energies for the nucleophillc substitution of halogen by raethoxide ion were calculated. Relative reactivities were then predicted from these localisation energies end the prediction compared with experimental observations, where these were available.