DFT approach for FT-IR spectra and HOMO-LUMO energy gap for N-(p-dimethylaminobenzylidene)-p-nitroaniline (DBN)

M. A. M. El-Mansy; M. M. El-Nahass; N. M. Khusayfan; E. M. El-Menyawy

doi:10.1016/j.saa.2013.04.018

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DFT approach for FT-IR spectra and HOMO-LUMO energy gap for N-(p-dimethylaminobenzylidene)-p-nitroaniline (DBN)

Journal article

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DFT approach for FT-IR spectra and HOMO-LUMO energy gap for N-(p-dimethylaminobenzylidene)-p-nitroaniline (DBN)

M. A. M. El-Mansy, M. M. El-Nahass, N. M. Khusayfan and E. M. El-Menyawy

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Vol.111, pp.217-222

01/07/2013

DOI: https://doi.org/10.1016/j.saa.2013.04.018

PMID: 23644446

Abstract

Science & Technology

Spectroscopy

Technology

In the present work, a combined experimental and computational study for the optimized molecular structural parameters, FT-IR spectra, thermo-chemical parameters, total dipole moment and HOMO-LUMO energy gap for N-(p-diethylaminobenzylidene)p-nitroaniline (DBN) have been investigated using B3LYP/6-311G basis set. Our calculated results have showed that the investigated compound possesses a dipole moment of 12 Debye and HOMO-LUMO energy gap of 2.94 eV which indicate high recommendations for photovoltaic devices fabrication. (C) 2013 Elsevier B.V. All rights reserved.

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Title: DFT approach for FT-IR spectra and HOMO-LUMO energy gap for N-(p-dimethylaminobenzylidene)-p-nitroaniline (DBN)
Creators - without role: M. A. M. El-Mansy - Ain Shams University
M. M. El-Nahass - Ain Shams University
N. M. Khusayfan - King Abdulaziz University
E. M. El-Menyawy - Laboratoire de physique des Solides
Publication Details: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Vol.111, pp.217-222
Publisher: Elsevier
Number of pages: 6
Identifiers: 9928883008331
Academic Unit: Qassim University; University of Jeddah
Language: English
Resource Type: Journal article