Insight into Structural, Spectral and Biological Description of Aluminium Nitrate Glutaric Acid: DFT Approach

Abstract

The synthesis of aluminum nitrate glutaric acid was confirmed by PXRD, and the optimized structure of the compound was compared with DFT calculations at the B3LYP/6-311++G∗∗ level basis set to achieve complete assignments. Vibrational analyses were conducted using infrared and Raman spectra, and the charge transfer ionic interaction strategy was studied using the TD-DFT method to identify the electronic transition exhibited in the UV–visible spectrum. The electron localization function (ELF) and analysis provide new insight into the chemical bonding of MP. The chemical interactions within the molecule were investigated through NCI and IRI investigations.