Tautomerism and IR spectroscopy of arylsulfonamides by quantum mechanical calculations
The molecular structures of sulphonamides are interesting for evaluating their mobility in soils and preparing composite complexes for optimizing the use of these drugs. In this work, the molecular structures of several arylsulfonamides along with conformational analysis and tautomerism were investi...
| Autores: | , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2022 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/358681 |
| Acceso en línea: | http://hdl.handle.net/10261/358681 |
| Access Level: | acceso abierto |
| Palabra clave: | Crystal polymorphism IR spectroscopy Quantum mechanical calculations Sulfonamides Tautomerism |
| Sumario: | The molecular structures of sulphonamides are interesting for evaluating their mobility in soils and preparing composite complexes for optimizing the use of these drugs. In this work, the molecular structures of several arylsulfonamides along with conformational analysis and tautomerism were investigated theoretically. The spectroscopical properties of several arylsulfonamides, were also studied at molecular level by using a computational modeling at quantum mechanics level. Besides, the controversial experimental results found in the infrared (IR) spectroscopy bands assignments of solid sulphonamides pushed us up to study computationally the crystal structure of sulfamethazine for clarifying previous assignment discrepancies. The previously proposed polymorphism in the crystal structure of this drug has been also clarified in this work. |
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