Investigating the Structural and Electronic Characteristics of a Novel Hybrid Material: Single Crystal Analysis and DFT Studies of a Compound Based on 2-Hydroxypyridine and Selenic Acid.

Abstract

A novel hybrid material, denoted as [(2-OH-pyH+)]2SeO4, has been skillfully synthesized using a precise slow evaporation technique, showcasing crystalline attributes within the monoclinic system. The compound adopts the centrosymmetric space group C2/c, revealing distinctive structural features. Comprehensive investigations into the molecular structure, vibrational spectra, and optical properties of [(2-OH-pyH+)]2SeO4 have been conducted through theoretical studies at the B3LYP/6–31 + G* level, providing valuable insights. This study significantly advances our understanding of the material’s properties and explores potential applications. The synthesis of [(2-OH-pyH+)]2SeO4 is accompanied by a multifaceted theoretical approach, including TD-DFT calculations to simulate the HOMO and LUMO, determining the frontier orbital gap, and computing the UV–visible spectrum in the gas phase. These computational insights establish a crucial link between experimental and theoretical realms, offering a holistic comprehension of the material’s electronic properties. The investigation further delves into intermolecular and intramolecular charge interactions through Natural Bond Orbital (NBO) analysis, unraveling the compound’s bonding nature. Molecular Electrostatic Potential (MEP) calculations contribute to the research, shedding light on the charge distribution and electrostatic features of [(2-OH-pyH+)]2SeO4. This comprehensive research not only successfully synthesizes and characterizes the novel hybrid material but also provides a detailed exploration of its electronic and optical properties through a synergistic combination of experimental and computational approaches, opening potential applications in diverse fields such as catalysis and materials science.