Structural and vibrational spectroscopic analysis of two AU(I) – NHC carbene complexes potential anticancer agents with intramolecular aurophilic interactions: A DFT study

Structural, electronic, and vibrational spectroscopic analysis using DFT/B3LYPD with LanL2DZ and SDD basis of two novel cationic gold(I) complexes with potential anticancer application exhibiting intramolecular aurophilic Au···H–N interactions, ranging from 2.74 to 2.84 A. Both basis sets yielded equilibrium geometries and computed IR spectra in excellent agreement with x ray structures and experimental IR spectra data. Despite structural differences in the thione co ligand, both cationic complexes have remarkably similar dipole moments ranging from 6.4 to 6.6 D and HOMO LUMO energy gaps, ranging from 5.0 to 5.3 eV, indicating that both possess almost identical solubility and similar chemical stability. Solvation free energies ranging from −35.9 to −39.0 kcal/mol were calculated using the implicit solvation SMD model, suggesting solvent effects play a significant role.