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Electronic structure, physico-chemical, linear and non linear optical properties analysis of coronene, 6B-, 6N-, 3B3N- substituted C24H12 using RHF, B3LYP and wB97XD methods

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Abstract

In this work we have investigated the effects of substituting carbon atoms with B, N and BN on the electronic structure, physico-chemical, linear and non linear optical properties of Coronene (C24H12) using HF and DFT methods. We have calculated total electronic energy E0, zero point vibrational energy ZPVE, the enthalpy H, entropy S, molar heat capacity at constant volume Cv, ionization potential IP, electron affinity EA, hardness \(\kappa\), softness \(\vartheta\), electronegativity EN, dipole moment µ, average polarizability \(< \alpha >\), anisotropy \(\Delta \alpha\), the first molecular hyperpolarizability βmol, second order hyperpolarizability \(\gamma_{av}\), HOMO–LUMO Energy gap Egap, work function EF, refractive index n, susceptibility χ, dielectric constant ε and molar refractivity MR of coronene (C24H12), the 6B-, 6N- and 3B3N- substitute-doped C24H12 C18B6H12 C18N6H12 and C18B3N3H12. The Egap values of the molecules are between 0.91 and 2.36 eV. We observed that βmol changes slightly when C24H12 is doped with either 6B or 6N even though their βmol values are too small. However, by doping C24H12 with both 3B and 3N, creating a strong donor–acceptor system, a very large increase in µ and βmol was found for C18B3N3H12. This study was done using RHF, B3LYP and wB97XD methods with the cc-pVDZ basis set. The studies have shown that doping decreases some of the above properties significantly while some increases significantly compared to pure coronene, suggesting that 6B-, 6N-, and 3B3N-doped Coronene as serious candidates for electronics, optoelectronics and photonic devices.

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Acknowlegements

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 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 one of us Dr Geh Wilson Ejuh.

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Authors and Affiliations

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

    G. W. Ejuh

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

    F. Tchangnwa Nya

  3. Faculty of Science, Department of Physics, University of Yaounde I, P.M.B 812, Yaounde, Cameroun

    M. T. Ottou Abe, F. F. Jean-Baptiste & J. M. B. Ndjaka

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

    G. W. Ejuh & J. M. B. Ndjaka

  5. Laboratory of Pharmaceutical Technology, Institute of Medical Research and Medicinal Plants Studies, P.O Box 6163, Yaounde, Cameroon

    M. T. Ottou Abe

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Ejuh, G.W., Tchangnwa Nya, F., Ottou Abe, M.T. et al. Electronic structure, physico-chemical, linear and non linear optical properties analysis of coronene, 6B-, 6N-, 3B3N- substituted C24H12 using RHF, B3LYP and wB97XD methods. Opt Quant Electron 49, 382 (2017). https://doi.org/10.1007/s11082-017-1221-2

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