A computational study of the non-covalent bindings in complexes pairing sulfur tetroxide (SO4(C-2V)) with the nitrous oxide (NNO)

作者：Vessally Esmail^*; Ebrahimi Sattar; Goodarzi Moein; Mortezapour Ali

来源：Structural Chemistry, 2014, 25(4): 1141-1145.

DOI：10.1007/s11224-013-0388-9

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

The computational investigations are carried out on heterodimers containing sulfur tetroxide (SO4(C-2V)) 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(C-2V)-NNO system. Binding energies of heterodimers in the SO4(C-2V)-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(C-2V) monomer leads to the formation of the more stable heterodimer of SO4(C-2V)-NNO system. The atoms in molecules theory were applied to analyze the nature of intermolecular interactions.

• 出版日期2014-8