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Vol. 27 No. 11 (2015): Vol 27 Issue 11

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DFT Calculations of Charge Transfer Complexes of N-Aryl-N'-4-(-p-anisyl-5-arylazothiazolyl)thiourea Derivatives and Benzoquinones

https://doi.org/10.14233/ajchem.2015.18944
Nuha A. Wazzan
Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia
El-Sayed H. El-Mossalamy
Chemistry Department, Faculty of Science, Banha University, Banha, Egypt
Laila M. Al-Harbi
Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia

Corresponding Author(s) : Nuha A. Wazzan

nwazzan@kau.edu.sa

Asian Journal of Chemistry, Vol. 27 No. 11 (2015): Vol 27 Issue 11

Abstract

Charge transfer (CT) complexes, consisting of three substituted N-aryl-N'-4-(-p-anisyl-5- arylazothiazolyl)thiourea as electron-donor molecules and four benzoquinone derivatives as electron-acceptor molecules, were investigated at the DFT/B3LYP/6-31G(d,p) level of theory. The geometric structures, orbital energies, energy gaps and normal vibrational modes were determined. Quantum chemical parameters, including dipole moment, electronegativity, hardness, softness, electrophilicity index and number of electrons transferred, were calculated. The transition energies of the charge transfer complexes were calculated at the TD-DFT/B3LYP/6-31G(d,p) level of theory. The calculated parameters were comparable to the corresponding experimental parameters and the computational results facilitated the experimental interpretation. The calculated first hyperpolarizabilities demonstrate that those complexes are notably promising candidates as non-linear optical materials.

Keywords

Thiourea Benzoquinones Charge transfer complexes DFT calculations TD-DFT calculations
A. Wazzan, N., H. El-Mossalamy, E.-S., & M. Al-Harbi, L. (2015). DFT Calculations of Charge Transfer Complexes of N-Aryl-N’-4-(-p-anisyl-5-arylazothiazolyl)thiourea Derivatives and Benzoquinones. Asian Journal of Chemistry, 27(11), 3937–3950. https://doi.org/10.14233/ajchem.2015.18944
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