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Local-structure effects on 31P NMR chemical shift tensors in solid state

Chernyshov, Ivan Yu. ; Vener, Mikhail V. ; Shenderovich, Ilya G.



Abstract

The effect of the local structure on the P-31 NMR chemical shift tensor (CST) has been studied experimentally and simulated theoretically using the density functional theory gauge-independent-atomic-orbital approach. It has been shown that the dominating impact comes from a small number of noncovalent interactions between the phosphorus-containing group under question and the atoms of adjacent ...

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