{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["24(18)"],"submitter":["Del Bene JE"],"pubmed_abstract":["Ab initio Møller-Plesset perturbation theory (MP2)/aug'-cc-pVTZ calculations have been carried out in search of complexes, molecules, and transition structures on HN(CH)SX:SCO potential energy surfaces for X = F, Cl, NC, CCH, H, and CN. Equilibrium complexes on these surfaces have C1 symmetry, but these have binding energies that are no more than 0.5 kJ·mol-1 greater than the corresponding Cs complexes which are vibrationally averaged equilibrium complexes. The binding energies of these span a narrow range and are independent of the N-C distance across the tetrel bond, but they exhibit a second-order dependence on the S-S distance across the chalcogen bond. Charge-transfer interactions stabilize all of these complexes. Only the potential energy surfaces HN(CH)SF:SCO and HN(CH)SCl:SCO have "],"journal":["Molecules (Basel, Switzerland)"],"pagination":["E3232"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC6767182"],"repository":["biostudies-literature"],"pubmed_title":["N…C and S…S Interactions in Complexes, Molecules, and Transition Structures HN(CH)SX:SCO, for X = F, Cl, NC, CCH, H, and CN."],"pmcid":["PMC6767182"],"pubmed_authors":["Del Bene JE","Alkorta I","Elguero J"],"additional_accession":[]},"is_claimable":false,"name":"N…C and S…S Interactions in Complexes, Molecules, and Transition Structures HN(CH)SX:SCO, for X = F, Cl, NC, CCH, H, and CN.","description":"Ab initio Møller-Plesset perturbation theory (MP2)/aug'-cc-pVTZ calculations have been carried out in search of complexes, molecules, and transition structures on HN(CH)SX:SCO potential energy surfaces for X = F, Cl, NC, CCH, H, and CN. Equilibrium complexes on these surfaces have C1 symmetry, but these have binding energies that are no more than 0.5 kJ·mol-1 greater than the corresponding Cs complexes which are vibrationally averaged equilibrium complexes. The binding energies of these span a narrow range and are independent of the N-C distance across the tetrel bond, but they exhibit a second-order dependence on the S-S distance across the chalcogen bond. Charge-transfer interactions stabilize all of these complexes. Only the potential energy surfaces HN(CH)SF:SCO and HN(CH)SCl:SCO have ","dates":{"release":"2019-01-01T00:00:00Z","publication":"2019 Sep","modification":"2025-04-18T14:06:46.62Z","creation":"2019-10-11T07:13:07Z"},"accession":"S-EPMC6767182","cross_references":{"pubmed":["31491953"],"doi":["10.3390/molecules24183232"]}}