Interaction between Trinuclear Regium Complexes of Pyrazolate and Anions, a Computational Study
Abstract
:1. Introduction
2. Results and Discussion
2.1. Isolated (Pz-M)3 Monomers
2.2. 1:1 Complexes
2.3. 1:2 Complexes
2.4. 1:3 Complexes
2.5. CSD Search
3. Materials and Methods
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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F− | 1:1 Apical | 1:1 Planar | 1:1 CH (4) |
---|---|---|---|
Au | −107.4 | −120.4 | −87.0 |
Ag | −195.5 | −153.3 | −73.7 |
Cu | −171.8 | −204.0 | −76.8 |
Cl− | |||
Au | −74.4 | −88.9 | −47.1 |
Ag | −143.0 | −116.8 | −38.4 |
Cu | −121.2 | −111.9 | −40.7 |
Br− | |||
Au | −78.2 | −86.7 | −43.2 |
Ag | −142.3 | −113.2 | −35.2 |
Cu | −112.9 | −102.0 | −37.3 |
F− | Cl− | Br− | ||||||||
---|---|---|---|---|---|---|---|---|---|---|
Complex | Dist. | Au | Ag | Cu | Au | Ag | Cu | Au | Ag | Cu |
Apical | M⋯X | 2.558 | 2.379 | 2.135 | 3.017 | 2.758 | 2.556 | 3.127 | 2.856 | 2.692 |
Planar | M⋯X | 2.434 | 2.256 | 2.016 | 2.956 | 2.623 | 2.430 | 3.088 | 2.722 | 2.575 |
H(3)⋯X | 2.336 | 2.483 | 2.279 | 2.614 | 2.790 | 2.575 | 2.706 | 2.889 | 2.665 | |
CH(4) | H(4)⋯X | 1.508 | 1.554 | 1.551 | 2.317 | 2.366 | 2.357 | 2.507 | 2.556 | 2.547 |
1:2 Apical | 1:2 Planar | 1:2 CH(4) | |
---|---|---|---|
F(-) | |||
Au | 113.1 | −35.7 | −39.6 |
Ag | −46.4 | −79.0 | −18.6 |
Cu | −34.7 | −82.3 | −20.3 |
Cl(-) | |||
Au | 139.5 | 23.9 | 15.8 |
Ag | 23.3 | −25.8 | 29.2 |
Cu | 93.5 | 2.1 | 28.1 |
Br(-) | |||
Au | 120.4 | 20.2 | 18.8 |
Ag | 15.3 | −24.0 | 31.2 |
Cu | 94.1 | 10.6 | 30.3 |
F− | Cl− | Br− | ||||||||
---|---|---|---|---|---|---|---|---|---|---|
Complex | Dist. | Au | Ag | Cu | Au | Ag | Cu | Au | Ag | Cu |
Apical | M⋯X | 2.613 | 2.437 | 2.211 | 3.226 | 2.845 | 2.707 | 3.339 | 2.949 | 2.892 |
Planar | M⋯X | 4.424 a | 2.327 | 2.090 | 3.325 | 2.734 | 2.639 | 3.455 | 2.849 | 2.962 |
H(3)⋯·X b | 1.592 | 2.179 | 2.260 | 2.591 | 2.720 | 2.550 | 2.727 | 2.827 | 2.640 | |
CH(4) | H(4)⋯·X | 1.619 | 1.660 | 1.659 | 2.478 | 2.538 | 2.532 | 2.696 | 2.775 | 2.756 |
F− | Cl− | Br− | ||||
---|---|---|---|---|---|---|
1:3 Planar | 1:3 CH(4) | 1:3 Planar | 1:3 CH(4) | 1:3 Planar | 1:3 CH(4) | |
Au | Dissociation | 136.2 | Dissociation | 188.1 | Dissociation | 188.2 |
Ag | 224.6 | 160.3 | 260.2 | 203.1 | 252.3 | 201.9 |
Cu | 252.1 | 163.9 | Dissociation | 206.3 | Dissociation | 205.0 |
F− | Cl− | Br− | ||||||||
---|---|---|---|---|---|---|---|---|---|---|
Complex | Dist. | Au | Ag | Cu | Au | Ag | Cu | Au | Ag | Cu |
Planar | M⋯X | 2.411 | 2.211 | 3.025 | 3.238 | |||||
H(3)⋯·X | 2.461 | 2.387 | 2.863 | 2.942 | ||||||
CH(4) | H(4)⋯·X | 1.735 | 1.777 | 1.781 | 2.651 | 2.740 | 2.743 | 2.864 | 2.969 | 2.970 |
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Alkorta, I.; Elguero, J.; Trujillo, C.; Sánchez-Sanz, G. Interaction between Trinuclear Regium Complexes of Pyrazolate and Anions, a Computational Study. Int. J. Mol. Sci. 2020, 21, 8036. https://doi.org/10.3390/ijms21218036
Alkorta I, Elguero J, Trujillo C, Sánchez-Sanz G. Interaction between Trinuclear Regium Complexes of Pyrazolate and Anions, a Computational Study. International Journal of Molecular Sciences. 2020; 21(21):8036. https://doi.org/10.3390/ijms21218036
Chicago/Turabian StyleAlkorta, Ibon, José Elguero, Cristina Trujillo, and Goar Sánchez-Sanz. 2020. "Interaction between Trinuclear Regium Complexes of Pyrazolate and Anions, a Computational Study" International Journal of Molecular Sciences 21, no. 21: 8036. https://doi.org/10.3390/ijms21218036