Molecular structure, HOMO and LUMO studies of Di(Hydroxybenzyl) diselenide by quantum chemical investigations

In this paper, the optimization of the structure of di(hydroxybenzyl) diselenide and its studies on HOMO and LUMO energy levels, hardness and Mulliken population using density functional theory (DFT)are reported. Molecular optimization is carried out at all the eight GGA functionals. The total minimum energy is calculated for the titled molecule at various functionals are in the order of BLYP > RPBE > BOP > PBE > PW91 > VWN-BP > BP > HCTH. Therefore, the results obtained at BLYP functional are considered for the remaining study of this work. From the contribution of the bands, the calculated HOMO-LUMO electronic transition is 2.101 eV. The study of HOMO and LUMO is extended to the calculation of the electron affinity, the ionization potential, and the chemical hardness. Chemical shifts for 1H and 13C NMR are also predicted. In 1H and 13C NMR, H25/ H32 and C5/C16 resonance signals are expected to be highly deshielded based on the Mulliken population analysis.