A theoretical study on correlation between the structures and 31P NMR chemical shifts of dicoordinated phosphenium cations

Chang Jun Zhang; Chang Guo Zhan

doi:10.1080/10426509708043548

A theoretical study on correlation between the structures and ³¹P NMR chemical shifts of dicoordinated phosphenium cations

Chang Jun Zhang, Chang Guo Zhan

Pharmaceutical Sciences

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Pages (from-to)	89-99
Number of pages	11
Journal	Phosphorus, Sulfur and Silicon and Related Elements
Volume	126
DOIs	https://doi.org/10.1080/10426509708043548
State	Published - 1997

Bibliographical note

Funding Information:
This work was supported by the Foundation of the State Education Commission and the National Natural Science Foundation of China.

Keywords

Dicoordinated phosphenium cations
MNDO calculation
Net atomic charge
P NMR chemical shift
Wiberg bond order

ASJC Scopus subject areas

Biochemistry
Organic Chemistry
Inorganic Chemistry

Access to Document

10.1080/10426509708043548

Cite this

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title = "A theoretical study on correlation between the structures and 31P NMR chemical shifts of dicoordinated phosphenium cations",

abstract = "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.",

keywords = "Dicoordinated phosphenium cations, MNDO calculation, Net atomic charge, P NMR chemical shift, Wiberg bond order",

author = "Zhang, {Chang Jun} and Zhan, {Chang Guo}",

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year = "1997",

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language = "English",

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pages = "89--99",

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T1 - A theoretical study on correlation between the structures and 31P NMR chemical shifts of dicoordinated phosphenium cations

AU - Zhang, Chang Jun

AU - Zhan, Chang Guo

N1 - Funding Information: This work was supported by the Foundation of the State Education Commission and the National Natural Science Foundation of China.

PY - 1997

Y1 - 1997

N2 - 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.

AB - 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.

KW - Dicoordinated phosphenium cations

KW - MNDO calculation

KW - Net atomic charge

KW - P NMR chemical shift

KW - Wiberg bond order

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