Abstract
In this study, the cooperative effect of clusters of HBr, HF and CH3SH was investigated. Therefore, (HX)n…(CH3SH)m, (X = Br, F; n, m = 1, 2) clusters were calculated using B3LYP at DFT level and aug-cc-pVDZ and aug-cc-pVTZ basis sets at MP2 level.Structures, energies and infrared vibrational frequencies are all used to discuss the results in this study. It was observed that the cooperative effect makes a significant contribution to the total interaction energies of the cyclic conformers of (HX)n…(CH3SH)m. In addition, it was determined that the double addition potential cannot be neglected in the simulations where it is applied. Tetramer complexes were studied to evaluate behavior in the presence of larger clusters. Furthermore, thermodynamic parameters were calculated for each cluster examined.These results show that the sulfur's hydrogen bond accepting ability increases further in the presence of HBr, HF and exhibits hydrogen bonding behavior in the clusters.
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