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

Add time:08/25/2019    Source:sciencedirect.com

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(NC) 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(OS) describes an intermolecular chalcogen bond in the complex, transition structure, and molecule.

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