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

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 E-0, zero point vibrational energy ZPVE, the enthalpy H, entropy S, molar heat capacity at constant volume C-v, ionization potential IP, electron affinity EA, hardness kappa, softness v, electronegativity EN, dipole moment mu, average polarizability , anisotropy Delta alpha, the first molecular hyperpolarizability beta(mol), second order hyperpolarizability gamma(av), HOMO-LUMO Energy gap E-gap, work function E-F, refractive index n, susceptibility chi, dielectric constant epsilon and molar refractivity MR of coronene (C24H12), the 6B-, 6N- and 3B3N- substitute-doped C24H12 C18B6H12 C18N6H12 and C18B3N3H12. The E-gap values of the molecules are between 0.91 and 2.36 eV. We observed that beta(mol) changes slightly when C24H12 is doped with either 6B or 6N even though their beta(mol) values are too small. However, by doping C24H12 with both 3B and 3N, creating a strong donor-acceptor system, a very large increase in mu and beta(mol) 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.