Computational investigation on the ground state properties of trans-azobenzene and four kinds of hydroxy-ended azobenzene-type chromophores containing different substituent groups as electron donor and acceptor in different solvent media was carried out. The effects ofsubstituents –I2, -OH- and -CH3, -NH2, and –Cl2 on the electronic properties like the EHOMO, ELUMO, band gap, dipole moments, global hardness, electrophilicity indices were studied using the Ab initio restricted DFT self-consistent field method with the Becke Three Lee Yang Parr (B3LYP)/6-31G* method in vacuum, water, diethylether, ethanol and acetone. The results showed that these properties were altered upon substitution with different groups. The azobenzene gave a slight difference in its band gap in different solvent changing from (3.95 eV) in vacuum to the lowest (3.87 eV) in acetone but changes drastically as we introduce different substituents. It was also found that the dipole moment (μ), polarizability (α), absorption wavelength (λab) gave slight change in different solvents but rapidly increased as the band gap reduces, invoking their reactivities. They are also red-shifted as different substituents are added. Of all the studied molecules, compound H gave the lowest band gap of 0.46 eV, the highest dipole moment (875.02 D), the highest polarizability (64.97C.m2V-1) and it is the most red-shifted (401.13 nm). Molecule H therefore, has the lowest band gap, highest polarizability and dipole moment. It also has the highest molecular size and the highest planarity. This means that the molecule is the most reactive, most polarizable, highest electro-optic response and it is the softest.
| Published in | International Journal of Computational and Theoretical Chemistry (Volume 3, Issue 6) |
| DOI | 10.11648/j.ijctc.20150306.12 |
| Page(s) | 50-57 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2015. Published by Science Publishing Group |
Molecular Structure, Azobenzene, Solvent Effects, Band Gap, Ab initio Restricted Hf-Dft Self-Consistent Field Calculations, Dipole Moment
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APA Style
Isaiah Ajibade Adejoro, Oluwatoba Emmanuel Oyeneyin, Babatunde Temitope Ogunyemi. (2015). Computational Investigation on Substituent and Solvent Effects on the Electronic, Geometric and Spectroscopic Properties of Azobenzene and Some Substituted Derivatives. International Journal of Computational and Theoretical Chemistry, 3(6), 50-57. https://doi.org/10.11648/j.ijctc.20150306.12
ACS Style
Isaiah Ajibade Adejoro; Oluwatoba Emmanuel Oyeneyin; Babatunde Temitope Ogunyemi. Computational Investigation on Substituent and Solvent Effects on the Electronic, Geometric and Spectroscopic Properties of Azobenzene and Some Substituted Derivatives. Int. J. Comput. Theor. Chem. 2015, 3(6), 50-57. doi: 10.11648/j.ijctc.20150306.12
AMA Style
Isaiah Ajibade Adejoro, Oluwatoba Emmanuel Oyeneyin, Babatunde Temitope Ogunyemi. Computational Investigation on Substituent and Solvent Effects on the Electronic, Geometric and Spectroscopic Properties of Azobenzene and Some Substituted Derivatives. Int J Comput Theor Chem. 2015;3(6):50-57. doi: 10.11648/j.ijctc.20150306.12
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Download@article{10.11648/j.ijctc.20150306.12,
author = {Isaiah Ajibade Adejoro and Oluwatoba Emmanuel Oyeneyin and Babatunde Temitope Ogunyemi},
title = {Computational Investigation on Substituent and Solvent Effects on the Electronic, Geometric and Spectroscopic Properties of Azobenzene and Some Substituted Derivatives},
journal = {International Journal of Computational and Theoretical Chemistry},
volume = {3},
number = {6},
pages = {50-57},
doi = {10.11648/j.ijctc.20150306.12},
url = {https://doi.org/10.11648/j.ijctc.20150306.12},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20150306.12},
abstract = {Computational investigation on the ground state properties of trans-azobenzene and four kinds of hydroxy-ended azobenzene-type chromophores containing different substituent groups as electron donor and acceptor in different solvent media was carried out. The effects ofsubstituents –I2, -OH- and -CH3, -NH2, and –Cl2 on the electronic properties like the EHOMO, ELUMO, band gap, dipole moments, global hardness, electrophilicity indices were studied using the Ab initio restricted DFT self-consistent field method with the Becke Three Lee Yang Parr (B3LYP)/6-31G* method in vacuum, water, diethylether, ethanol and acetone. The results showed that these properties were altered upon substitution with different groups. The azobenzene gave a slight difference in its band gap in different solvent changing from (3.95 eV) in vacuum to the lowest (3.87 eV) in acetone but changes drastically as we introduce different substituents. It was also found that the dipole moment (μ), polarizability (α), absorption wavelength (λab) gave slight change in different solvents but rapidly increased as the band gap reduces, invoking their reactivities. They are also red-shifted as different substituents are added. Of all the studied molecules, compound H gave the lowest band gap of 0.46 eV, the highest dipole moment (875.02 D), the highest polarizability (64.97C.m2V-1) and it is the most red-shifted (401.13 nm). Molecule H therefore, has the lowest band gap, highest polarizability and dipole moment. It also has the highest molecular size and the highest planarity. This means that the molecule is the most reactive, most polarizable, highest electro-optic response and it is the softest.},
year = {2015}
}
TY - JOUR T1 - Computational Investigation on Substituent and Solvent Effects on the Electronic, Geometric and Spectroscopic Properties of Azobenzene and Some Substituted Derivatives AU - Isaiah Ajibade Adejoro AU - Oluwatoba Emmanuel Oyeneyin AU - Babatunde Temitope Ogunyemi Y1 - 2015/12/16 PY - 2015 N1 - https://doi.org/10.11648/j.ijctc.20150306.12 DO - 10.11648/j.ijctc.20150306.12 T2 - International Journal of Computational and Theoretical Chemistry JF - International Journal of Computational and Theoretical Chemistry JO - International Journal of Computational and Theoretical Chemistry SP - 50 EP - 57 PB - Science Publishing Group SN - 2376-7308 UR - https://doi.org/10.11648/j.ijctc.20150306.12 AB - Computational investigation on the ground state properties of trans-azobenzene and four kinds of hydroxy-ended azobenzene-type chromophores containing different substituent groups as electron donor and acceptor in different solvent media was carried out. The effects ofsubstituents –I2, -OH- and -CH3, -NH2, and –Cl2 on the electronic properties like the EHOMO, ELUMO, band gap, dipole moments, global hardness, electrophilicity indices were studied using the Ab initio restricted DFT self-consistent field method with the Becke Three Lee Yang Parr (B3LYP)/6-31G* method in vacuum, water, diethylether, ethanol and acetone. The results showed that these properties were altered upon substitution with different groups. The azobenzene gave a slight difference in its band gap in different solvent changing from (3.95 eV) in vacuum to the lowest (3.87 eV) in acetone but changes drastically as we introduce different substituents. It was also found that the dipole moment (μ), polarizability (α), absorption wavelength (λab) gave slight change in different solvents but rapidly increased as the band gap reduces, invoking their reactivities. They are also red-shifted as different substituents are added. Of all the studied molecules, compound H gave the lowest band gap of 0.46 eV, the highest dipole moment (875.02 D), the highest polarizability (64.97C.m2V-1) and it is the most red-shifted (401.13 nm). Molecule H therefore, has the lowest band gap, highest polarizability and dipole moment. It also has the highest molecular size and the highest planarity. This means that the molecule is the most reactive, most polarizable, highest electro-optic response and it is the softest. VL - 3 IS - 6 ER -
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