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PM3 Study Of Conformational Analysis And Electronic Properties Of Functionalized Oligohexylfurans

O.A.Odunola, B.Semire, O.S.Bello

A semi empirical analysis of functionalized 3-hexylfurans[3XHF, where X= Br, NH2, SH, CN, COOH, CONC(CH3)2 and N(CH3)2] having functional group attached to the hexyl substituent up to four monomeric units in head-tail-head-tail regioselectivity was carried out. The energy band gap obtained at PM3 level showed that oligomers with 3HAHF present lowest energy band gap not in consonant with that of 3DAHP and 3DAHT[12,13]. All the structures increase in twisting at equilibrium geometries as the polymer chains grow except 3HF that remains nearly constant which means that in condensed phase the functional group interactions present modification of the polymer structure. The 3AHF, 3DAHF and 3THF have electronic donating effect through the intervening hexyl carbon atoms by reducing HOMO-LUMO band gap as compared to 3HF while 3CHF, 3DTHFand 3BHF affect otherwise. The energy band gap changed with the functional group attached to hexyl substituents, which affect the molecular properties related to the electronic conductivity.