Probing C⋯S chalcogen bonds in complexes SC:SHX, for X=NO2, NC, F, Cl, CN, CCH, and NH2

MP2/aug’-cc-pVTZ calculations have been carried out to determine the structures and binding energies of complexes SC:SHX, for X = NO , NC, F, Cl, CN, CCH, and NH . 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, NO , 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.This work was carried out with financial support from the Ministerio de Economía, Industria y Competitividad of Spain (Project No. CTQ2015-63997-C2-2-P) and Comunidad Autónoma de Madrid (S2013/MIT2841, Fotocarbon). Thanks are also given to the Ohio Supercomputer Center and CTI (CSIC) for their continued computational support.Peer Reviewe