Quantum chemical calculations of 77 Se and 125 Te nuclear magnetic resonance spectral parameters and their structural applications
| Autor: | Irina L. Rusakova, Yuriy Yu. Rusakov |
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| Rok vydání: | 2020 |
| Předmět: |
Quantum chemical
Coupling constant 010405 organic chemistry Chemistry Chemical shift chemistry.chemical_element General Chemistry Integrated approach 010402 general chemistry 01 natural sciences Spectral line 0104 chemical sciences NMR spectra database Nuclear magnetic resonance General Materials Science Relativistic quantum chemistry Selenium |
| Zdroj: | Magnetic Resonance in Chemistry. 59:359-407 |
| ISSN: | 1097-458X 0749-1581 |
| DOI: | 10.1002/mrc.5111 |
| Popis: | An accurate quantum chemical (QC) modeling of 77 Se and 125 Te nuclear magnetic resonance (NMR) spectra is deeply involved in the NMR structural assignment for selenium and tellurium compounds that are of utmost importance both in organic and inorganic chemistry nowadays due to their huge application potential in many fields, like biology, medicine, and metallurgy. The main interest of this review is focused on the progress in QC computations of 77 Se and 125 Te NMR chemical shifts and indirect spin-spin coupling constants involving these nuclei. Different computational methodologies that have been used to simulate the NMR spectra of selenium and tellurium compounds since the middle of the 1990s are discussed with a strong emphasis on their accuracy. A special accent is placed on the calculations resorting to the relativistic methodologies, because taking into account the relativistic effects appreciably influences the precision of NMR calculations of selenium and, especially, tellurium compounds. Stereochemical applications of quantum chemical calculations of 77 Se and 125 Te NMR parameters are discussed so as to exemplify the importance of integrated approach of experimental and computational NMR techniques. |
| Databáze: | OpenAIRE |
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