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 E₀, 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 \(\vartheta\), electronegativity EN, dipole moment µ, average polarizability \(< \alpha >\), anisotropy \(\Delta \alpha\), the first molecular hyperpolarizability β_mol, second order hyperpolarizability \(\gamma_{av}\), HOMO–LUMO Energy gap E_gap, work function E_F, 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 E_gap values of the molecules are between 0.91 and 2.36 eV. We observed that β_mol changes slightly when C24H12 is doped with either 6B or 6N even though their β_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 µ and β_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.