Chem. Phys. Lett. 730, 466-471 (2019)

DOI: 10.1016/j.cplett.2019.05.044

Exploring N…C tetrel and O…S chalcogen bonds in HN(CH)SX:OCS systems, for X = F, NC, Cl, CN, CCH, and H

Ab initio MP2/aug’-cc-pVTZ calculations were carried out to investigate HN(CH)SX:OCS potential energy surfaces. Bound equilibrium complexes stabilized by N…C tetrel bonds and O…S chalcogen bonds have been found on all HN(CH)SX:OCS surfaces, but HN(CH)SF:OCS is the only bound molecule. Charge-transfer interactions are consistent with the nature of the intermolecular bonds in these complexes. Spin-spin coupling constants 1tJ(N-C) for HN(CH)SF:OCS are consistent with the changing nature of the N…C bond as the complex passes through the transition state to become a molecule. 1cJ(O-S) describes an intermolecular chalcogen bond in the complex, transition structure, and molecule.