The Reaction of Hydrogen Halides with Tetrahydroborate Anion and Hexahydro-closo-hexaborate Dianion
Abstract
:1. Introduction
2. Results and Discussion
2.1. Interaction Tetrahydroborate-Anion with Hydrogen Halides
2.2. Interaction of Hexahydro-Closo-Hexaborate Dianion with Hydrogen Chloride
3. Materials and Methods
Computational Details
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Sample Availability
References
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n | HF | HCl | HBr |
---|---|---|---|
pKaMeCN = 25.2 a | pKaMeCN = 10.3 b | pKaMeCN = 5.4 b | |
1 | 27.4 | 2.3/5.2 c | 4.1/6.5 c |
2 | 19.8 | 0.5/7.3 c | 13.0 |
3 | 17.5 | 14.8 | 21.0 |
4 | 23.8 | 21.0 | 25.3 |
n | N of Position | HDAMeCN,a | ∆G°MeCN‡ (TSnPT) a | ∆G°MeCN‡ (TSnISOfac-apx) b | ∆G°MeCN‡ (TSnELIM) c | ∆G°MeCN‡(span) d |
---|---|---|---|---|---|---|
1 | 1 | 71.9 | 0.7 | 20.1 | 19.6 | 39.3 |
2 | 1,2 (cis) | 76.6 | 1.3 | 19.8 | 21.9 | 38.2 |
1,6 (trans) | 80.0 | 2.3 | 19.0 | 26.0 | 44.3 | |
3 | 1,2,3 (fac) | 81.0 | 2.1 | 19.4 | 23.0 | 39.2 |
1,2,6 (mer) | 84.7 | 2.2 | 17.9 | 26.0 | 41.5 | |
1,6,2 (mer) | 81.1 | 3.6 | 16.7 | 23.4 | 40.2 | |
4 | 1,2,3,4 (cis) | 88.6 | 2.1 | 17.4 | 26.6 | 42.3 |
1,6,2,3 (cis) | 84.9 | 4.2 | 16.0 | 24.4 | 42.0 | |
1,6,2,4 (trans) | 88.6 | 3.9 | 15.0 | 26.4 | 40.2 | |
5 | 1,2,3,4,6 | 92.5 | 4.8 | 13.8 | 26.8 | 43.7 |
1,6,2,4,3 | 88.4 | 7.2 | 37.4 * | 42.4 | ||
6 | 1,2,3,4,6,5 | 95.6 | 8.0 | 37.6 * | 44.9 |
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Golub, I.E.; Filippov, O.A.; Belkova, N.V.; Epstein, L.M.; Shubina, E.S. The Reaction of Hydrogen Halides with Tetrahydroborate Anion and Hexahydro-closo-hexaborate Dianion. Molecules 2021, 26, 3754. https://doi.org/10.3390/molecules26123754
Golub IE, Filippov OA, Belkova NV, Epstein LM, Shubina ES. The Reaction of Hydrogen Halides with Tetrahydroborate Anion and Hexahydro-closo-hexaborate Dianion. Molecules. 2021; 26(12):3754. https://doi.org/10.3390/molecules26123754
Chicago/Turabian StyleGolub, Igor E., Oleg A. Filippov, Natalia V. Belkova, Lina M. Epstein, and Elena S. Shubina. 2021. "The Reaction of Hydrogen Halides with Tetrahydroborate Anion and Hexahydro-closo-hexaborate Dianion" Molecules 26, no. 12: 3754. https://doi.org/10.3390/molecules26123754