AI Article Synopsis
- The study investigates how local structures affect the phosphorus NMR chemical shift tensor (CST) using both experimental methods and theoretical simulations with density functional theory.
- The main finding is that a few key noncovalent interactions between phosphorus groups and nearby atoms significantly influence the CST, which can be analyzed using Bader analysis.
- A new approach has been developed to connect experimental CST findings to specific local structures, providing a valuable tool for research on surfaces, complex molecules, and amorphous materials.
Article Abstract
The effect of the local structure on the P 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 experimental P CST to a certain local morphology has been elaborated. This approach can be useful in studies of surfaces, complex molecular systems, and amorphous materials.
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| http://dx.doi.org/10.1063/1.5075519 | DOI Listing |
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