Theoretical study on the non-covalent interaction between CH3NO and PO3H in the presence of Mg atom
Publish place: 21th Iranian Inorganic Chemistry Conference
Publish Year: 1398
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
IICC21_117
تاریخ نمایه سازی: 5 آذر 1398
Abstract:
The non-covalent interactions between CH3NO and PO3H in the presence and in the absence of Mg atom were investigated using density functional theory (DFT) calculations. Firstly, the P…O and P…N interactions between NO group of CH3NO and P atom of PO3H were investigated. In this regard, the values of the interaction energies of these complexes were calculated. Then above interactions in the presence of Mg atom which coordinate to the O atoms of PO3H were investigated. The obtained results showed that interaction energies between CH3NO and PO3H increase after coordinating the Mg atom to the O atoms of PO3H molecule (Fig. 1). Also in order to understand the nature of the above interactions in these complexes, Bader’s theory of atoms in molecules (AIM) and natural bond orbital (NBO) have been used.
Authors
Fereshteh Yaghoobi
School of Chemistry, Department of Science, University of Nahavand, Hamadan, Iran