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

Abstract

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 (β), 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.

Keywords:

• 3-D Supramolecular
• charge transfer
• FTIR
• FT-Raman
• HOMO-LUMO
• NBO
• quantum computational

Conflict of interest

The authors declare no conflict of interest with this work.