Chernyshov, Ivan Yu. and Vener, Mikhail V. and Shenderovich, Ilya G. (2019) Local-structure effects on P-31 NMR chemical shift tensors in solid state. JOURNAL OF CHEMICAL PHYSICS, 150 (14): 144706. ISSN 0021-9606, 1089-7690
Full text not available from this repository. (Request a copy)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 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-31 CST to a certain local morphology has been elaborated. This approach can be useful in studies of surfaces, complex molecular systems, and amorphous materials. Published under license by AIP Publishing.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DENSITY-FUNCTIONAL THEORY; GAUSSIAN-BASIS SETS; NONCOVALENT INTERACTIONS; HYDROGEN-BONDS; MOLECULAR CALCULATIONS; MAGNETIC-RESONANCE; PHOSPHINE OXIDES; PARAMETERS; COMPLEXES; ACIDITY; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Organische Chemie Chemistry and Pharmacy > Central Analytical Services |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 14 Apr 2020 06:35 |
| Last Modified: | 14 Apr 2020 06:35 |
| URI: | https://pred.uni-regensburg.de/id/eprint/27172 |
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