3-D Supramolecular, quantum computational, and vibrational spectroscopic investigation on L-cysteinium methanesulfonate single crystals

This article reports on molecular modeling using density functional theory (DFT) performed on L-cysteinium methanesulfonate (L-CMS). Calculations were performed on the B3LYP/LanL2DZ level with 6-31 G(d,p) basis set using the Gaussian 09 program package. The optimized structure, HOMO-LUMO, energy gap, electronic properties, MEP, dipole moment, first-order molecular hyperpolarizability (beta), chemical potential, global hardness, softness, global electrophilicity, and natural bond orbital analysis of this compound were studied by computational procedures. Intermolecular O-HO, N-HO, and S-HO hydrogen-bonding interactions with different motifs were observed in the crystal structure. Hirshfeld surface analyzes were also performed. Energy frameworks have been constructed to understand the packing of molecules by examining the different intermolecular interaction energies.

Automated summary

This article utilizes density functional theory (DFT) and computational procedures to study the molecular properties and crystal structure of L-cysteinium methanesulfonate (L-CMS). The calculations provide insight into the optimized structure, intermolecular interactions, electronic properties, and energy framework of the compound. The results show the presence of hydrogen bonding interactions and highlight the importance of different intermolecular forces in the packing of molecules.