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A comparative ab initio study of SF6⋯X- and CF4⋯X- complexes (X = H, F, Cl, CN, NC, N3 and NCO)

AuthorsSolimannejad, Mohammad; Alkorta, Ibon CSIC ORCID; Elguero, José CSIC ORCID
Issue Date2007
CitationJournal of Molecular Structure: THEOCHEM 819: 136- 141 (2007)
AbstractAb initio calculations at MP2/6-311++G(d, p) and MP2/aug-cc-pVTZ levels are used to analyze the interaction between SF6 and CF4 neutral molecules and anions, X- (X = H, F, Cl, CN, NC, N3, NCO) in gas phase. Minimum with C3v symmetry are located on the potential energy surface of complexes with binding energies in the range of 10-23 kJ/mol. The energetic and geometric characteristics of the complexes obtained in both series have been compared. The Atoms In Molecules methodology has been used to analyze the electron density and to obtain atomic contributions to the total energy and charge of the systems. © 2007 Elsevier B.V. All rights reserved.
Publisher version (URL)http://dx.doi.org/10.1016/j.theochem.2007.05.037
Identifiersdoi: 10.1016/j.theochem.2007.05.037
issn: 0166-1280
Appears in Collections:(IQM) Artículos
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