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A computational study of the non-covalent bindings in complexes pairing sulfur tetroxide (SO4(C2V)) with the nitrous oxide (NNO)

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Abstract

The computational investigations are carried out on heterodimers containing sulfur tetroxide (SO4(C2V)) with the nitrous oxide (NNO) through MP2/cc–pVDZ and MP2/aug–cc–pVTZ//MP2/cc–pVDZ levels. Eight heterodimers are located on the potential energy surface of SO4(C2V)–NNO system. Binding energies of heterodimers in the SO4(C2V)–NNO system corrected with BSSE and ZPE are in the range of 1.17–7.90 kJ/mol. The calculated results reveal that the individual interaction of NNO terminal nitrogen atom with one of oxygen atoms of OSO ring in the SO4(C2V) monomer leads to the formation of the more stable heterodimer of SO4(C2V)–NNO system. The atoms in molecules theory were applied to analyze the nature of intermolecular interactions.

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Correspondence to Esmail Vessally or Moein Goodarzi.

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Vessally, E., Ebrahimi, S., Goodarzi, M. et al. A computational study of the non-covalent bindings in complexes pairing sulfur tetroxide (SO4(C2V)) with the nitrous oxide (NNO). Struct Chem 25, 1141–1145 (2014). https://doi.org/10.1007/s11224-013-0388-9

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Keywords

  • Sulfur tetroxide
  • Nitrous oxide
  • Non-covalent binding
  • AIM