Structural and electronic properties of chloromethylfuran oligomers: Semiempirical and DFT study

Banjo Semire and Olusegun Abayomi Odunola

Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso (Nigeria).

ABSTRACT:

= 0, 1, 2, 3 and 4 have been studied using ZINDO/AM1 and B3LYP/6-31G* split basis set. Preliminary study using AM1 and ab initio (HF) 6-31G* with medium basis set was carried out on di- , tri- and tetramer CMFs in order to investigate the stability of configuration of the polymer chains. There is noticeable effect of substituents on the geometries of CMFs as compared to polyfuran and polymethylfuran. The modeled CMFs have improved characteristics as conducting polymers compared to polyfurans and polymethylfurans. The energy band gaps, electronic spectroscopy and electronic dipole moment vectors of the compounds are presented. Generally CMFs present lower energy band gaps, longer wavelength and higher electric dipole moments and are therefore more suitable as monomer for conducting polymer especially trichloromethylfuran.

KEYWORDS:

Chloromethylfurans; electronic properties; ZINDO and DFT

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Copy the following to cite this article: Semire B, Odunola O. A. Structural and electronic properties of chloromethylfuran oligomers: Semiempirical and DFT study. Orient J Chem 2009;25(4).

Copy the following to cite this URL: Semire B, Odunola O. A. Structural and electronic properties of chloromethylfuran oligomers: Semiempirical and DFT study. Available from: http://www.orientjchem.org/?p=11461