AI Article Synopsis
- The protonation of [2,6-BHOCCH] was studied theoretically and experimentally, determining optimal conditions for the reaction.
- The process utilized trifluoromethanesulfonic acid in dichloromethane at room temperature, resulting in the complex [2,6-BHOCCH*H].
- The structure of the complex was analyzed using NMR data and DFT calculations, revealing the location of an additional proton atom and the characteristics of the B-H bond through advanced theoretical methods.
Article Abstract
The process of protonation of [2,6-BHOCCH] was investigated both theoretically and experimentally. The most suitable conditions for protonation of the derivative [2,6-BHOCCH] were found. The process of protonation was carried out in the presence of an excess of trifluoromethanesulfonic acid CFSOH at room temperature in dichloromethane solution. The structure of the resulting complex [2,6-BHOCCH*H] was established using NMR data and the results of DFT calculations. An additional proton atom H was found to be localized on one of the facets that was opposite the boron atom in a substituted position, and which bonded mainly with one apical boron atom. The main descriptors of the B-H bond were established theoretically using QTAIM and NBO approaches. In addition, the mechanism of [2,6-BHOCCH] protonation was investigated.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9025682 | PMC |
| http://dx.doi.org/10.3390/ijms23084190 | DOI Listing |
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