Complexes Between Adamantane Analogues B4X6 -X = {CH2, NH, O ; SiH2, PH, S} - and Dihydrogen, B4X6:nH2 (n = 1–4)
Abstract
:1. Introduction
2. Results and Discussion
2.1. Molecular Electrostatic Potential (MESP) and π-Holes in B4X6 Systems
2.2. Geometries and Energies of B4X6:nH2 Complexes (n = 1–4)
3. Computational Method
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Conflicts of Interest
References
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B···H2 | H-H | |||||||
---|---|---|---|---|---|---|---|---|
X | 1:1 | 1:2 | 1:3 | 1:4 | 1:1 | 1:2 | 1:3 | 1:4 |
CH2 | 2.737 | 2.740 | 2.745 | 2.750 | 0.755 | 0.755 | 0.754 | 0.754 |
NH | 2.777 | 2.727 | 2.705 | 2.727 | 0.755 | 0.755 | 0.755 | 0.755 |
PH | 3.080 | 3.045 | 3.046 | 3.049 | 0.755 | 0.755 | 0.755 | 0.755 |
O | 1.624 | 1.687 | 1.766 | 1.850 | 0.774 | 0.770 | 0.766 | 0.763 |
S | 3.071 | 3.070 | 3.068 | 3.068 | 0.755 | 0.755 | 0.755 | 0.755 |
X | ΔE(1:1) | ΔE(1:2) | ΔE(1:3) | ΔE(1:4) |
---|---|---|---|---|
MP2 CBS | MP2 CBS | MP2 CBS | MP2 CBS | |
CH2 | −6.6 −2.8 | −13.3 −5.4 | −20.1 −8.0 | −26.8 −10.7 |
NH | −5.8 −2.5 | −12.9 −6.1 | −20.0 −9.7 | −25.8 −12.2 |
PH | −6.2 −1.6 | −13.3 −3.9 | −19.9 −6.1 | −26.4 −7.7 |
O | −28.6 −22.1 | −49.5 −37.6 | −65.5 −49.1 | −79.2 −58.9 |
S | −7.9 −3.3 | −15.8 −6.7 | −23.4 −10.1 | −31.6 −13.5 |
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Oliva-Enrich, J.M.; Alkorta, I.; Elguero, J. Complexes Between Adamantane Analogues B4X6 -X = {CH2, NH, O ; SiH2, PH, S} - and Dihydrogen, B4X6:nH2 (n = 1–4). Molecules 2020, 25, 1042. https://doi.org/10.3390/molecules25051042
Oliva-Enrich JM, Alkorta I, Elguero J. Complexes Between Adamantane Analogues B4X6 -X = {CH2, NH, O ; SiH2, PH, S} - and Dihydrogen, B4X6:nH2 (n = 1–4). Molecules. 2020; 25(5):1042. https://doi.org/10.3390/molecules25051042
Chicago/Turabian StyleOliva-Enrich, Josep M., Ibon Alkorta, and José Elguero. 2020. "Complexes Between Adamantane Analogues B4X6 -X = {CH2, NH, O ; SiH2, PH, S} - and Dihydrogen, B4X6:nH2 (n = 1–4)" Molecules 25, no. 5: 1042. https://doi.org/10.3390/molecules25051042