Abstract
Investigation of the adsorption properties of a herbicide, atrazine (6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine) (CPD) with Ag, Au, Cu and their mixed clusters are presented using density functional theory (DFT) analysis. With metal clusters, it is found that CPD forms stable clusters, the drug-cluster complexation energy is maximum in CPD-Au2Cu (−38.69 and −45.79 kcal/mol) in vacuum and aqueous phase in comparison with other clusters. Dipole moment of the CPD-metal systems is higher than that of CPD. Clustering of CPD with metal cages enhances the Raman signals due to surface enhanced Raman scattering (SERS) activity. The exothermic processes and fluctuations in entropy during the processes were altered for all clusters as a result of CPD adsorption to the cages, indicating a change to a more ordered structure. Wavefunction based analysis indicated that there are significant non-covalent interactions (NCIs) between the system and the metal clusters.
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