Microsolvation of the Be-F bond in complexes of BeF2, BeF3–1, and BeF4–2 with nH2O, for n = 1–6
Ab initio MP2/aug’-cc-pVTZ calculations have been carried out to determine the structures and binding energies of complexes of BeF, BeF, and BeF with n HO molecules, with n = 1–6. For each series of complexes with BeF, BeF, and BeF, the binding energies increase as the number of water molecules incr...
| Authors: | , , |
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| Format: | article |
| Publication Date: | 2021 |
| Country: | España |
| Institution: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repository: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/253397 |
| Online Access: | http://hdl.handle.net/10261/253397 |
| Access Level: | Open access |
| Keyword: | Hydrogen bond Beryllium bond Explicit solvation Spin-spin coupling constant |
| Summary: | Ab initio MP2/aug’-cc-pVTZ calculations have been carried out to determine the structures and binding energies of complexes of BeF, BeF, and BeF with n HO molecules, with n = 1–6. For each series of complexes with BeF, BeF, and BeF, the binding energies increase as the number of water molecules increases, but the binding energies per intermolecular bond for complexes formed between BeF and BeF and nHO decrease as the number of water molecules increases. The binding energies per bond of the BeF complexes show little dependence on the number of HO molecules present. Intermolecular O-H F hydrogen bonds (HB) stabilise all complexes of HO with the beryllium bases except for BeF:1HO and BeF:2HO. Complexes of BeF are also stabilised by O Be beryllium bonds (BeB) and O-H O hydrogen bonds. EOM-CCSD calculations have also been performed to determine the spin–spin coupling constants. The one-bond coupling constants J(Be-F) increase as the Be-F distance decreases, and exhibit an excellent second-order correlation with that distance. J(O-F) coupling constants across O-H F hydrogen bonds also exhibit a second-order dependence on distance. Coupling constants J(O-Be) and J(O-O) are found in complexes with BeF and exhibit a linear dependence on the Be-O and O-O distances, respectively. |
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