Bridging H2O and H2S homomeric clusters via H2O-H2S mixed clusters: Impact of the changing ratio of H2O and H2S moieties

A quantum chemical investigation of energetic, geometric, mechanistic, and kinetic aspects of multiple proton transfer in cyclic H2O, H2S, and H2O‐H2S clusters

“…To study proton transfer in H 2 O-H 2 S homogeneous and mixed clusters (trimers and tetramers), we have selected the most stable cyclic conformers from our previous research [50][51][52]. Potential energy landscapes of both homogeneous and mixed clusters were generated at the ωB97X-D/aug-cc-pV(D + d)Z level of theory [55].…”

“…We have recently shown that structure and energetic of H 2 O‐H 2 S homogenous and mixed clusters exhibit systematic modulations with sequential substitution of O atoms by S atoms and vice versa [50–52]. It was demonstrated that pure water clusters prefer cyclic structures, while pure H 2 S clusters prefer caged ones; the tendency toward cage formation increases with increasing S atoms [50]. To the best of our knowledge, a systematic study of MPTs in homogenous and mixed H 2 O‐H 2 S clusters and the evolution of geometric, energetic, mechanistic, and kinetic features with varying H 2 O‐H 2 S ratios has not yet been conducted.…”

“…We have recently shown that structure and energetic of H 2 O-H 2 S homogenous and mixed clusters exhibit systematic modulations with sequential substitution of O atoms by S atoms and vice versa [50][51][52]. It was demonstrated that pure water clusters prefer cyclic structures, while pure H 2 S clusters prefer caged ones; the tendency toward cage formation increases with increasing S atoms [50].…”

Competition between C–H‧‧‧S and S–H‧‧‧Cl H-bonds in CHCl3-H2S complex: A matrix isolation IR spectroscopic study

“…This particular level of calculation has been shown to provide good geometric and energetic results for intermolecular complexes bound by SCHBs including C-H‧‧‧S H-bonds. [26,[54][55][56] Single point energy calculation of all the studied species has been performed at CCSD(T)-F12/cc-pVTZ-F12 level for geometries optimized at B97X-D/aVDZ+d level. To confirm the formation of H-bonds, atoms in molecules (AIM) and natural bond orbital (NBO) analyses have also been performed.…”