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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)

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Title: 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)

Authors: B. Semire, A. Oyebamiji, M. Ahmad

Journal: Pakistan Journal of Chemistry

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Publisher: Chem Publishers

Country: Pakistan

Year: 2012

Volume: 2

Issue: 4

Language: English

DOI: 10.15228/2012.v02.i04.p02

Categories
Physics (3755) Computational Chemistry (117) Theoretical Chemistry (10) Chemistry (7379) Materials Science (8025)

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.

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