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Title

Competition and interplay between σ-hole and π-hole interactions: A computational study of 1:1 and 1:2 complexes of nitryl halides (O 2NX) with ammonia

AuthorsSolimannejad, Mohammad; Ramezani, V.; Trujillo, C.; Alkorta, Ibon ; Sánchez-Sanz, Goar; Elguero, José
Issue Date2012
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 116: 5199- 5206 (2012)
AbstractQuantum calculations at the MP2/cc-pVTZ, MP2/aug-cc-pVTZ, and CCSD(T)/cc-pVTZ levels have been used to examine 1:1 and 1:2 complexes between O 2NX (X = Cl, Br, and I) with NH 3. The interaction of the lone pair of the ammonia with the σ-hole and π-hole of O 2NX molecules have been considered. The 1:1 complexes can easily be differentiated using the stretching frequency of the N-X bond. Thus, those complexes with σ-hole interaction show a blue shift of the N-X bond stretching whereas a red shift is observed in the complexes along the π-hole. The SAPT-DFT methodology has been used to gain insight on the source of the interaction energy. In the 1:2 complexes, the cooperative and diminutive energetic effects have been analyzed using the many-body interaction energies. The nature of the interactions has been characterized with the atoms in molecules (AIM) and natural bond orbital (NBO) methodologies. Stabilization energies of 1:1 and 1:2 complexes including the variation of the zero point vibrational energy (ΔZPVE) are in the ranges 7-26 and 14-46 kJ mol -1, respectively. © 2012 American Chemical Society.
URIhttp://hdl.handle.net/10261/62326
DOI10.1021/jp300540z
Identifiersdoi: 10.1021/jp300540z
issn: 1089-5639
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