Single crystal analysis and DFT studies of the novel hybrid material-based on 2-hydroxypyridine and selenic acid

Abstract

A novel hybrid material based on 2-hydroxypyridine and selenic acid, abbreviated as [(2-OH-pyH+)]2SeO4, has been synthesized using a slow evaporation method. The compound crystallizes in the centrosymmetric space group C2/c of the monoclinic system. Furthermore, theoretical studies are also performed at the B3LYP/6–31 + G* level to investigate the molecular structure, vibrational spectra, and optical properties of [(2-OH-pyH+)]2SeO4 compound, whereas the TD-DFT calculations are carried out to simulate the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) on the one hand to achieve the frontier orbital gap and on the other hand to calculate the UV–visible spectrum of the compound in gas phase. In addition, inter and intramolecular charge interactions (NBO) as well as Molecular electrostatic potential (MEP) have also been computed.

Keywords

• Crystal structure
• DFT
• HOMO-LUMO
• NBO
• Electrostatic potential