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)

B. Semire

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

A. Oyebamiji

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

M. Ahmad

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

Received
10 Aug, 2012

Accepted
11 Sep, 2012

Published
10 Oct, 2012

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 λ_max 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.

How to Cite this paper?

APA-7 Style
Semire, B., Oyebamiji, A., Ahmad, M. (2012). Theoretical Study on Structure and Electronic Properties of 2, 5-Bis [4-N, NDiethylaminostyryl] Thiophene and Its Furan and Pyrrole Derivatives Using Density
Functional Theory (Dft)
. Pakistan Journal of Chemistry, 2(4), 166-173. https://doi.org/10.15228/2012.v02.i04.p02

ACS Style
Semire, B.; Oyebamiji, A.; Ahmad, M. Theoretical Study on Structure and Electronic Properties of 2, 5-Bis [4-N, NDiethylaminostyryl] Thiophene and Its Furan and Pyrrole Derivatives Using Density
Functional Theory (Dft)
. Pak. J. Chem. 2012, 2, 166-173. https://doi.org/10.15228/2012.v02.i04.p02

AMA Style
Semire B, Oyebamiji A, Ahmad M. Theoretical Study on Structure and Electronic Properties of 2, 5-Bis [4-N, NDiethylaminostyryl] Thiophene and Its Furan and Pyrrole Derivatives Using Density
Functional Theory (Dft)
. Pakistan Journal of Chemistry. 2012; 2(4): 166-173. https://doi.org/10.15228/2012.v02.i04.p02

Chicago/Turabian Style
Semire, B., A. Oyebamiji, and M. Ahmad. 2012. “Theoretical Study on Structure and Electronic Properties of 2, 5-Bis [4-N, NDiethylaminostyryl] Thiophene and Its Furan and Pyrrole Derivatives Using Density
Functional Theory (Dft)
” Pakistan Journal of Chemistry 2, no. 4: 166-173. https://doi.org/10.15228/2012.v02.i04.p02

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