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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

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 C(1) symmetry, but...

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Detalhes bibliográficos
Publicado no:Molecules
Main Authors: Del Bene, Janet E., Alkorta, Ibon, Elguero, José
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6767182/
https://ncbi.nlm.nih.gov/pubmed/31491953
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules24183232
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