Exploring a new creatininium crystalline salt with succinic acid organic counterion: Structural establishment, spectroscopic analysis and theoretical simulation

Abstract

This study elucidates the structural, vibrational, and electronic properties of a novel proton-transfer system derived from creatinine and succinic acid named bis (creatininium) succinate (I). Fourier maps and geometric evaluations confirm protonation at the imine sites. Spectroscopic analyses, involving both IR and Raman techniques, were conducted, highlighting the vibrational characteristics of key functional groups. The theoretical predictions of structural parameters and vibrational frequencies align well with experimental findings. Frontier Molecular Orbital analysis emphasized the distinct localization of HOMO and LUMO, hinting at potential intramolecular charge transfers. Molecular Electrostatic Potential maps provided a visual testament to regions of electron density and scarcity, offering predictive insights into reactivity. Hirshfeld surface analysis and fingerprint plots further illuminated the intermolecular interactions within the crystal structure, underscoring the significance of hydrogen bonding in lattice cohesion. The results present a comprehensive understanding of the compound's behaviour, potentially impacting fields demanding molecular stability and specificity.