MNDO calculations are performed for studying correlation between the electronic and geometrical structures and 31P NMR chemical shifts of dicoordinated phosphenium cations. A simple relationship is introduced to elucidate the 31P NMR chemical shifts of the cations from the calculated net atomic charges of the related atoms, Wiberg bond orders between the phosphorus atom and the atoms attached to it, and the bond angle at the phosphorus. The agreement of the calculated numerical results with the experimental data shows that the relationship obtained in this paper is satisfactory for the prediction of the 31P NMR chemical shifts of the dicoordinated phosphenium cations.
|Number of pages||11|
|Journal||Phosphorus, Sulfur and Silicon and Related Elements|
|State||Published - 1997|
Bibliographical noteFunding Information:
This work was supported by the Foundation of the State Education Commission and the National Natural Science Foundation of China.
- Dicoordinated phosphenium cations
- MNDO calculation
- Net atomic charge
- P NMR chemical shift
- Wiberg bond order
ASJC Scopus subject areas
- Organic Chemistry
- Inorganic Chemistry