Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions
Abstract
:1. Introduction
2. Results and Discussion
2.1. The Strength of Interactions in Complexes of Dihydrogen
2.2. The H2 Stretch Mode in Complexes of Dihydrogen
2.3. The A-H Stretching Mode in Hydrogen Bonded Complexes
2.4. The Topological Parameters
2.5. The Decomposition of the Energy of Interaction
3. Conclusions
4. Computational Details
Funding
Acknowledgments
Conflicts of Interest
References
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Sample Availability: Samples of the compounds are not available from the author. |
Lewis Acid | Bond | Eint | Ebin | Edef | BSSE |
---|---|---|---|---|---|
AlF3 | Triel | −4.78 | −4.02 | 0.76 | 0.71 |
AlH3 | Triel | −2.80 | −2.58 | 0.22 | 0.19 |
BF3 | Triel | −0.67 | −0.66 | 0.01 | 0.39 |
BH3 | Triel | −12.62 | −5.39 | 7.23 | 0.53 |
BeF2 | Beryllium | −1.17 | −0.96 | 0.21 | 0.28 |
BeH2 | Beryllium | −0.48 | −0.46 | 0.02 | 0.06 |
MgF2 | Magnesium | −3.57 | −3.28 | 0.29 | 0.30 |
MgH2 | Magnesium | −1.15 | −1.07 | 0.08 | 0.07 |
Li+ | Lithium | −5.84 | −5.81 | 0.03 | 0.04 |
HCCH | Hydrogen | −0.30 | −0.30 | 0.00 | 0.12 |
HF | Hydrogen | −0.94 | −0.94 | 0.00 | 0.18 |
HCN | Hydrogen | −0.45 | −0.45 | 0.00 | 0.17 |
NH4+ | Hydrogen | −2.44 | −2.42 | 0.02 | 0.15 |
H3O+ | Hydrogen | −5.53 | −5.29 | 0.24 | 0.25 |
SiF4 | Tetrel | −0.41 | −0.41 | 0.00 | 0.38 |
SiFH3 | Tetrel | −0.57 | −0.57 | 0.00 | 0.22 |
PFH2 | Pnicogen | −0.92 | −0.91 | 0.01 | 0.30 |
P(CN)H2 | Pnicogen | −0.54 | −0.54 | 0.00 | 0.16 |
S(CN)2 | Chalcogen | −0.87 | −0.87 | 0.00 | 0.19 |
SF2 | Chalcogen | −0.60 | −0.60 | 0.00 | 0.21 |
Cl2 | Halogen | −0.52 | −0.52 | 0.00 | 0.15 |
HCCCl | Halogen | −0.37 | −0.37 | 0.00 | 0.1 |
(NC)CCCl | Halogen | −0.46 | −0.46 | 0.00 | 0.13 |
NCCl | Halogen | −0.46 | −0.46 | 0.00 | 0.11 |
CF3Cl | Halogen | −0.32 | −0.32 | 0.00 | 0.12 |
Lewis Acid | r(H2) | νHH | IHH | q(H2) | ENBO |
---|---|---|---|---|---|
AlF3 | 0.748 | 4370.2 | 34.42 | 0.096 | 20.0 |
AlH3 | 0.747 | 4374.2 | 21.19 | 0.068 | 21.5 |
BF3 | 0.739 | 4497.46 | 1.95 | 0.01 | 1.1 |
BH3 | 0.799 | 3630.8 | 19.69 | 0.217 | 282.1 |
BeF2 | 0.741 | 4469.32 | 4.13 | 0.022 | 3.8 |
BeH2 | 0.739 | 4491.49 | 2.17 | −0.269 | 1.4 |
MgF2 | 0.746 | 4396.43 | 11.52 | 0.056 | 11.1 |
MgH2 | 0.742 | 4448.55 | 6.2 | 0.024 | 4.5 |
Li+ | 0.746 | 4394.79 | 43.41 | 0.07 | 4.8 |
HCCH | 0.738 | 4508 | 1.06 | 0 | 0.4 |
HF | 0.74 | 4482.4 | 4.11 | 0.046 | 1.3 |
HCN | 0.738 | 4503 | 2.8 | 0.017 | 0.7 |
NH4+ | 0.742 | 4446.8 | 32.61 | 0.062 | 4 |
H3O+ | 0.748 | 4372.3 | 45.12 | 0.138 | 16.9 |
SiF4 | 0.738 | 4505.2 | 0.45 | 0.003 | 0.1 |
SiFH3 | 0.739 | 4497.3 | 1.16 | −0.005 | 0.7 |
PFH2 | 0.74 | 4474.5 | 1.07 | 0.001 | 0.2 |
P(CN)H2 | 0.739 | 4497.6 | 1.5 | 0.015 | 0.5 |
S(CN)2 | 0.739 | 4489.2 | 1.8 | 0.024 | 0.4 |
SF2 | 0.739 | 4495.2 | 1.83 | 0.019 | 0.5 |
Cl2 | 0.739 | 4499.6 | 2.47 | 0.034 | 0.5 |
HCCCl | 0.738 | 4507.9 | 0.71 | 0.016 | 0.2 |
(NC)CCCl | 0.738 | 4505 | 2.15 | 0.019 | 0.2 |
NCCl | 0.738 | 4505 | 1.78 | 0.028 | 0.2 |
CF3Cl | 0.738 | 4508.9 | 0.69 | 0.024 | 0.2 |
L. Acid | νAH | IAH | rAH | AHinc% |
---|---|---|---|---|
HCCH | 3430.7 (3433.7) | 118.24 (95.57) | 1.062 (1.062) | 0 |
HF | 4085.9 (4126.0) | 252.44 (120.59) | 0.923 (0.922) | 0.11 |
HCN | 3466.2 (3468.5) | 117.44 (77.03) | 1.065 (1.064) | 0.09 |
NH4+ | 3476.2 (3527.2) | 310.1 (193.57) | 1.026 (1.022) | 0.39 |
H3O+ | 3253.7 (3686.1) | 1066.52 (481.4) | 0.998 (0.980) | 1.84 |
Lewis Acid | ρBCP | ▽2ρBCP | HBCP |
---|---|---|---|
AlF3 | 0.019 | 0.084 | 0.001 |
AlH3 | 0.015 | 0.050 | 0 |
BH3 | 0.086 | 0.073 | −0.061 |
MgF2 | 0.012 | 0.070 | 0.003 |
Li+ | 0.013 | 0.072 | 0.004 |
NH4+ | 0.014 | 0.038 | 0 |
H3O+ | 0.031 | 0.048 | −0.006 |
Lewis Acid | ΔEPauli | ΔEelstat | ΔEorb | ΔEdisp | ΔEint |
---|---|---|---|---|---|
AlF3 | 15.04 | −8.19 | −10.98 | −1.24 | −5.37 |
AlH3 | 11.54 | −6.25 | −8.04 | −0.72 | −3.47 |
BH3 | 83.58 | −33.84 | −66.13 | −1.35 | −17.74 |
MgF2 | 7.66 | −5.53 | −5.11 | −1.5 | −4.48 |
Li+ | 3.39 | −2.69 | −6.31 | −2.96 | −8.57 |
NH4+ | 3.11 | −1.7 | −3.85 | −0.94 | −3.38 |
H3O+ | 8.01 | −3.52 | −11.21 | −0.69 | −7.41 |
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Grabowski, S.J. Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions. Molecules 2020, 25, 3294. https://doi.org/10.3390/molecules25143294
Grabowski SJ. Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions. Molecules. 2020; 25(14):3294. https://doi.org/10.3390/molecules25143294
Chicago/Turabian StyleGrabowski, Sławomir J. 2020. "Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions" Molecules 25, no. 14: 3294. https://doi.org/10.3390/molecules25143294