Stationary states of systems with intermolecular interactions dominated by electrostatics: Structure of trimethylammonium and tetramethylammonium chlorides and bromides in the gas phase, monomers and dimers
This work reports the theoretical study carried out with the M06-2x functional and the aug-cc-pVTZ basis set of four ammonium and two phosphonium salts, MeNHCl, MeNHBr, MeNCl, MeNBr, MePCl and MePBr. The structure of the monomeric and dimeric complexes (between 1 and 5 conformations each) has been a...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2021 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/254408 |
| Acceso en línea: | http://hdl.handle.net/10261/254408 |
| Access Level: | acceso abierto |
| Palabra clave: | Non-covalent interactions Hydrogen bonds Tetrel bonds Vibrational spectra |
| Sumario: | This work reports the theoretical study carried out with the M06-2x functional and the aug-cc-pVTZ basis set of four ammonium and two phosphonium salts, MeNHCl, MeNHBr, MeNCl, MeNBr, MePCl and MePBr. The structure of the monomeric and dimeric complexes (between 1 and 5 conformations each) has been analyzed in what concern geometries, energies and NH stretching frequencies. The ammonium geometries were successfully compared with the X-ray structures found in the CSD. |
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