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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
chemistry
Quantum chemical study of the donor-bridge-acceptor triphenylamine based sensitizers
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Volume 110, Year 2013
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Description
Quantum chemical calculations were carried to investigate the electron coupling, electron injection, electronic and photophysical properties of 2-cyano-5-(4-(phenyl(4-vinylphenyl)amino)phenyl) penta-2,4-dienoic acid (TC4) and its derivatives. Geometries have been optimized by using density functional theory at B3LYP/6-31G level of theory. The highest occupied molecular orbitals (HOMOs) are delocalized on triphenylamine (TPA) units while lowest unoccupied molecular orbitals LUMOs are localized on anchoring groups. The mono-methyl is more significant to lowering the energy gap than di and tri-methyl substituted ones. The HOMOs of the dyes are below the redox couple and LUMOs are above the conduction band of TiO2. We have explained the recombination barrier on the basis of distortion and coplanarity. The excitation energies have been computed by time dependent density functional theory at PCM-CAM-B3LYP/6-31G level of theory. Enhanced bridge is encouraging to promote the electron injection, electronic coupling constant and light harvesting efficiency. Generally, electron injection, electronic coupling constant and light harvesting efficiency of new designed sensitizers are higher than TC4. This revealed that new materials would be efficient photosensitizers. © 2013 Elsevier B.V. All rights reserved.
Authors & Co-Authors
Irfan, Ahmad
Saudi Arabia, Abha
King Khalid University
Jin, Ruifa
China, Chifeng
Chifeng University
Al-Sehemi, Abdullah G.
Saudi Arabia, Abha
King Khalid University
Asiri, Abdullah M.
Saudi Arabia, Jeddah
King Abdulaziz University
Statistics
Citations: 75
Authors: 4
Affiliations: 3
Identifiers
Doi:
10.1016/j.saa.2013.02.045
ISSN:
13861425