Local-structure effects on 31P NMR chemical shift tensors in solid stateстатья
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Дата последнего поиска статьи во внешних источниках: 11 марта 2020 г.
Аннотация:The effect of the local structure on the 31P 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 molecules. These interactions can be unambiguously identified using the Bader analysis of the electronic density. A robust and computationally effective approach designed to attribute a given xperimental 31P CST to a certain local morphology has been elaborated. This approach can be useful
in studies of surfaces, complex molecular systems, and amorphous materials.