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Study of some properties of quinone derivatives from quantum chemical calculations

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Abstract

The electronic energies, electronic structures and the linear and non linear optical properties of some Quinone derivative have been calculated by adopting the LDA and GGA approximations for the exchange–correlation potential within the MP2 and DFT methods. These properties were equally determined using the RHF method. The calculated electronic structures show that the molecules have energy band gaps (Eg) less than 2 eV. The work functions and some optical constants such as the refractive index, reflectivity, electrical susceptibility, optical conductivity, thermal conductivity, dipole moment, average polarizability and hyperpolarizability have been calculated. The dielectric constants, ionization potentials, electron affinities, electronegativities, hardness and total electronic energies have also been calculated. Most of the results show that the molecules could have potential applications as semiconductor components, nonlinear optical materials, and possible building materials for molecular electronics and photonic devices.

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Acknowledgements

We are thankful to the Council of Scientific and Industrial Research (CSIR), India for financial support through Emeritus Professor scheme (Grant No. 21(0582)/03/EMR-II) to late Prof. A.N. Singh of the Physics Department, Bahamas Hindu University, India which enabled him to purchase the Gaussian Software. We are most grateful to Late Emeritus Prof. A.N. Singh for donating this software to Dr. Geh Wilson Ejuh.

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Authors and Affiliations

  1. Department of Electrical and Electronic Engineering, National Higher Polytechnic Institute, University of Bamenda, P. O. Box 39, Bambili, Cameroon

    Geh Wilson Ejuh

  2. Department of General and Scientific Studies, IUT-FV Bandjoun, University of Dschang, P.M.B 134, Bandjoun, Cameroon

    Geh Wilson Ejuh

  3. Department of Physics, Faculty of Science, University of Maroua, P.M.B 814, Maroua, Cameroon

    F. Tchangnwa Nya

  4. Department of Renewable Energy, Polytechnic of Sahel, University of Maroua, P.O. Box 46, Maroua, Cameroon

    N. Djongyang

  5. Department of Physics, Faculty of Science, University of Yaoundé I, P.M.B 812, Yaoundé, Cameroun

    J. M. B. Ndjaka

  6. CETIC (Centre d’Excellence Africain en Technologies de l’Information et de la Communication), Université de Yaoundé I, B.P. 8390, Yaoundé, Cameroun

    J. M. B. Ndjaka

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  1. Geh Wilson Ejuh
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Ejuh, G.W., Tchangnwa Nya, F., Djongyang, N. et al. Study of some properties of quinone derivatives from quantum chemical calculations. Opt Quant Electron 50, 336 (2018). https://doi.org/10.1007/s11082-018-1603-0

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