Research Article | Open Access
Volume 2 | Issue 4 | https://doi.org/10.15228/2012.v02.i04.p02

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)

    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
28 Mar, 2012		 Accepted
28 Jun, 2012		 Published
28 Dec, 2012

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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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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