Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactions
The complex between pyrazole and carbon dioxide has been generated in a supersonic jet and characterized using Fourier transform microwave spectroscopy and state of the art CCSD(T) theoretical calculations. The complex presents a planar configuration showing a simultaneous N⋯C=O n → π* tetrel bond a...
| Autores: | , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2026 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:dnet:digitalcsic_::00b2a445e8f94c0461ab6a9cfd987798 |
| Acceso en línea: | http://hdl.handle.net/10261/427652 https://api.elsevier.com/content/abstract/scopus_id/105028611136 |
| Access Level: | acceso abierto |
| Palabra clave: | Potential energy surfaces Machine learning Rotational spectra Microwave spectroscopy Chemical bonding Chemical compounds |
| Sumario: | The complex between pyrazole and carbon dioxide has been generated in a supersonic jet and characterized using Fourier transform microwave spectroscopy and state of the art CCSD(T) theoretical calculations. The complex presents a planar configuration showing a simultaneous N⋯C=O n → π* tetrel bond and a NH⋯O hydrogen bond. The TS internal rotation barrier that interconverts the oxygen atoms of CO2 has been calculated to be 10 kJ mol-1 at the CCSD(T) level. The electronic characteristics of the minimum and TS have been analyzed. Machine learning methods have been applied to predict the potential energy surface of the pyrazole⋯carbon dioxide complex. |
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