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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)

Author(s): B. Semire | A. Oyebamiji | M. Ahmad

Journal: Pakistan Journal of Chemistry
ISSN 2220-2625

Volume: 2;
Issue: 4;
Start page: 1;
Date: 2012;
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Keywords: Electronic Properties | 2 | 5-bis (4’-N | N-diethylaminostyryl) thiophene | DFT

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