Adsorption behavior and solvent effects of an adamantane-triazole derivative on metal clusters – DFT simulation studies

Abstract Adsorption of 3-(adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione (APT) with metal clusters are reported theoretically. APT is found to form stable cluster with copper, silver and gold. APT-cluster complexation energy is more for gold complex. The calculated solvation free energies are high for APT-Au clusters in both acetonitrile and ethanol solvents. The drug-gold cluster’s dipole moment is found to be higher than that of other systems. Raman spectra show an enhancement in all APT-metal clusters. Different spectroscopic, chemical and electronic properties are also investigated. Wavefunction analysis of APT-Cu shows that there is a strong interaction of the copper cluster with the APT at two positions, one with the sulfur (S) atom and second with the carbon of the benzene aromatic ring.