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Chalcogen bonds in complexes of SOXY (X, y = F, Cl) with nitrogen bases

AuthorsAzofra, Luis Miguel; Alkorta, Ibon ; Scheiner, Stefan
Issue Date2015
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 119: 535-541 (2015)
AbstractSOF2, SOFCl, and SOCl2 were each paired with a series of N bases. The potential energy surface of the binary complexes were characterized by MP2 calculations with double and triple-ζ basis sets, extrapolated to complete sets. The most stable configurations contained a S⋯N chalcogen bond with interaction energies as high as 6.8 kcal/mol. These structures are stabilized by a Nlp → σ∗(S-Z) electron transfer (Z = O, F, Cl), complemented by Coulombic attraction of N to the σ-hole opposite the Z atom. N⋯S-F and N⋯S-Cl chalcogen bonds are stronger than N⋯S=O interactions. Formation of each chalcogen bond elongates all of the internal covalent bonds within SOXY, especially the S-Cl bond. Halogen-bonded (N⋯Cl-S) complexes were also observed, but these are more weakly bound, by less than 3 kcal/mol.
Identifiersdoi: 10.1021/jp511828h
issn: 1089-5639
e-issn: 1520-5215
Appears in Collections:(IQM) Artículos
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