Abstract
MP2/aug’-cc-pVTZ calculations have been carried out to determine the structures and binding energies of complexes SC:SHX, for X = NO2, NC, F, Cl, CN, CCH, and NH2. Complexes with traditional chalcogen bonds exist on all surfaces except for X = F and Cl, while complexes with sulfur-shared chalcogen bonds exist when X = F, NO2, NC, and Cl. The transition structures which present the barriers to converting one equilibrium structure to another on surfaces with double minima have been obtained. Charge-transfer energies, AIM parameters, NMR chemical shieldings, and EOM-CCSD spin-spin coupling constants across chalcogen bonds characterize these complexes.
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