Molecular structure, vibrational spectra, MEP, HOMO-LUMO and NBO analysis of Hf(SeO3)(SeO4)(H2O)4

• Hf(SeO3)(SеO4)(H2O)4 was synthesized and optimized with DFT/B3LYP methods.
• The vibrational frequencies of the fundamental modes of the compound were assigned.
• HOMO and LUMO energies, MEP distribution of the molecule were calculated.
• Thermodynamic parameters were determined.

Hf(SeO3)(SeO4)(H2O)4 was obtained with the hydrothermal synthesis. The geometry optimization of this molecule was done by Density Functional Theory (DFT/B3LYP) method with 6-31G(d) basis set and LANL2DZ for Hf. The experimental infrared spectrum was compared with calculated and complete vibrational assignment was provided. The bond orders and the electronic properties of the molecule were calculated. The natural bond orbital analysis (NBO) was performed in order to study the intramolecular bonding interactions among bonds and delocalization of unpaired electrons. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) with frontier orbital gap were presented. The electrostatic potential was calculated in order to investigate the reaction properties of the molecule. The thermodynamic properties of the studied compound at different temperatures were calculated.

Molecular electrostatic potential mapped on the surface for Hf(SeO3)(SеO4)(H2O)4 calculated at the B3LYP/6-31G(d) level of DFT.Figure optionsDownload as PowerPoint slide