Prediction of Redox Potentials, Electronic Properties, and Spectroscopic Characteristics of Hydrogen Atoms Covalently Bonded to Palladium

Various properties of hydrogen atoms covalently bonded to palladium are predicted for four states of molecular palladium hydride including singlet neutral, triplet neutral, cation, and anion PdH۲. These properties are calculated using the hybrid density functional method with a triple-zeta basis set, incorporating diffuse and polarized elements. In this respect, electronic and spectroscopic properties of molecular palladium hydride are investigated to get insight into palladium-hydrogen bond and its properties. To assess and compare stability of PdH۲, reaction energies for its formation, oxidation and reduction were calculated. The results showed triplet state of PdH۲ is more stable than singlet, while the opposite is true for atomic palladium. IR and UV-Vis spectra of the four states of PdH۲ were calculated and compared, revealing significant differences in both the frequencies and intensities of the peaks. The Quantum Theory of Atoms in Molecules (QTAIM) was applied to examine the Pd-H bonding properties from an electronic structure perspective. All bonds were identified as closed-shell in nature, except for one Pd-H bond in the PdH۲ cation, which exhibited a different character.

کلیدواژه ها:

palladium hydride ، QTAIM ، spectrum ، Bonding ، Reaction energy