An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds
| Autor: | Rzepa, H.S., Arkhipenko, S., Wang, E., Batsanov, A.S., Sabatini, M.T., Karaluka, V., Whiting, A., Sheppard, T.D. |
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| Rok vydání: | 2018 |
| Předmět: |
MAGNETIC-RESONANCE SPECTRA
Chemistry Organic ARYLBORONIC ACIDS Reaction intermediate 010402 general chemistry 0305 Organic Chemistry 01 natural sciences ACTIVATION chemistry.chemical_compound Computational chemistry 0302 Inorganic Chemistry BASIS-SETS Science & Technology SPECTROSCOPY EXAMPLE CATALYSIS 010405 organic chemistry Organic Chemistry ESTERS BORONIC ACIDS 0304 Medicinal And Biomolecular Chemistry 0104 chemical sciences Characterization (materials science) Chemistry Organoboron compounds chemistry Physical Sciences BORYLATION Organic synthesis |
| Zdroj: | Journal of organic chemistry, 2018, Vol.83(15), pp.8020-8025 [Peer Reviewed Journal] |
| ISSN: | 1520-6904 0022-3263 |
| DOI: | 10.1021/acs.joc.8b00859 |
| Popis: | The study of boron-mediated reactions in organic synthesis and reactions of organoboron compounds is greatly facilitated by the use of 11B NMR. However, the identification and characterisation of reaction intermediates in often complex systems is far from trivial, as 11B NMR does not provide any detailed structural information. Greater insight into the structures present in such systems can be obtained by using DFT chemical shift calculations to support or exclude proposed reaction intermediates. In this article, we report a rapid and accessible approach to the calculation of 11B NMR shifts that is applicable to a wide range of organoboron compounds. |
| Databáze: | OpenAIRE |
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