Theoretical study on structure and electronic properties of 2, 5-bis [4-n, n- diethylaminostyryl] thiophene and its furan and pyrrole derivatives using density functional theory (DFT). | [Pakistan Journal of Chemistry • 2012]

Author(s):

1. B. Semire: Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria

2. A. Oyebamiji: Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria

3. M. Ahmad: Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria

Abstract:

Theoretical calculations using Density Functional Theory (DFT) were performed on 2,5-bis[4-N,N-diethylaminostyryl]thiophene and its furan and pyrrole derivatives The energy band gaps calculated at B3LYP/6-31G(d) level for thiophene derivatives are lower than that of furan and pyrrole analogues. The absorption λmax calculated using DFT was shifted to longer wavelength by replacement of R = CH3 by C2H5 for all studied molecules. The geometries and electronic properties of the compounds were also studied.

Page(s): 166-173

DOI: DOI not available

Published: Journal: Pakistan Journal of Chemistry, Volume: 2, Issue: 4, Year: 2012

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