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- W2000692125 abstract "Quantum 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 O2NX (X = Cl, Br, and I) with NH3. The interaction of the lone pair of the ammonia with the σ-hole and π-hole of O2NX 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." @default.
- W2000692125 created "2016-06-24" @default.
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- W2000692125 date "2012-05-16" @default.
- W2000692125 modified "2023-10-17" @default.
- W2000692125 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<sub>2</sub>NX) with Ammonia" @default.
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- W2000692125 doi "https://doi.org/10.1021/jp300540z" @default.
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