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A theoretical study of 1:1 and 1:2 complexes of acetylene with nitrosyl hydride

AuthorsSolimannejad, Mohammad; Gharabaghi, M.; Alkorta, Ibon ; Sánchez-Sanz, Goar
Issue Date2012
PublisherKluwer Academic Publishers
CitationStructural Chemistry 23: 847- 856 (2012)
AbstractAb initio calculations at MP2 computational level using aug-cc-pVTZ basis set were used to analyze the interactions between 1:1 and 1:2 complexes of acetylene and nitrosyl hydride. The structures obtained have been analyzed with the atoms in molecules and the density functional theory-symmetry adapted perturbation theory methodologies. Four minima were located on the potential energy surface of the 1:1 complex. Twenty-four different structures have been obtained for the 1:2 complexes. Five types of interactions are observed, CH·O, CH·N, NH·π hydrogen bonds and orthogonal interactions between the π clouds of triple bond, or the lone pair of oxygen with the electron-deficient region of the nitrogen atom. Stabilization energies of the 1:1 and 1:2 clusters including basis set superposition error and ZPE are in the range 3-8 and 6-17 kJ mol -1 at MP2/aug-cc-pVTZ computational level, respectively. Blue shift of NH bond upon complex formation in the ranges between 18-30 and 20-96 cm -1 is predicted for 1:1 and 1:2 clusters, respectively. The total nonadditive energy in the 1:2 cluster, calculated as the sum of the supermolecular nonadditive MP2 energy and the three-body dispersion energy, presents values between - 1.48 and 1.20 kJ mol -1. © Springer Science+Business Media, LLC 2011.
Identifiersdoi: 10.1007/s11224-011-9931-8
issn: 1040-0400
e-issn: 1572-9001
Appears in Collections:(IQM) Artículos
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