Anion complexes of diborane derivatives inserted to benzene
The complexes formed between three molecules where the diboryl units (HBHBH) replace the CH moiety in benzene (BH, CBH, and CBH) and 10 anions (H, F, Cl, Br, OH, CCH, CH, CN, N, and CNO) have been studied using MP2 computational methods with the complete basis set (CBS) extrapolation scheme. The sta...
| Autores: | , , , |
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| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2022 |
| País: | España |
| Recursos: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/285301 |
| Acesso em linha: | http://hdl.handle.net/10261/285301 |
| Access Level: | acceso abierto |
| Palavra-chave: | anion complexes diborane derivatives Electron density shifts MP2 calculation |
| Resumo: | The complexes formed between three molecules where the diboryl units (HBHBH) replace the CH moiety in benzene (BH, CBH, and CBH) and 10 anions (H, F, Cl, Br, OH, CCH, CH, CN, N, and CNO) have been studied using MP2 computational methods with the complete basis set (CBS) extrapolation scheme. The stability of the complexes for a given anion increases with the number of diborane units in the molecules, and these energy values are correlated with the presence of different anions and number of diborane units. The electron density of the complexes has been characterized and analyzed using the quantum theory of atoms in molecules (QTAIM) and electron density shift (EDS) models. |
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