FT-IR, FT-Raman and UV–visible spectra of potassium 3-furoyltrifluoroborate salt
The potassium 3-furoyltrifluoroborate salt has been experimentally characterized by means of FT-IR, FT-Raman and UV?Visible spectroscopies. Here, the predicted FT-IR, FT-Raman and UV?visible spectra by using theoretical B3LYP/6-31G* and 6-311++G** calculations show very good correlations with the co...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2018 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/81454 |
| Acceso en línea: | http://hdl.handle.net/11336/81454 |
| Access Level: | acceso abierto |
| Palabra clave: | Dft Calculations Force Field Molecular Structure Potassium 3-Furoyltrifluoroborate Salt Vibrational Spectra https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Sumario: | The potassium 3-furoyltrifluoroborate salt has been experimentally characterized by means of FT-IR, FT-Raman and UV?Visible spectroscopies. Here, the predicted FT-IR, FT-Raman and UV?visible spectra by using theoretical B3LYP/6-31G* and 6-311++G** calculations show very good correlations with the corresponding experimental ones. The solvation energies were predicted by using both levels of calculations. The NBO analyses reveal the high stability of the salt by using the B3LYP/6-31G* level of theory while the AIM studies evidence the ionic characteristics of the salt in both media. The strong blue colour observed on the K atom by using the molecular electrostatic potential mapped suggests that this region act as typical electrophilic site. The gap values have revealed that the salt in gas phase is more reactive than in solution, as was reported in the literature while, the F13⋯H6 interaction together with the K?O bond observed by the studies of their charges could probably modulate the reactivities of this salt in aqueous solution. The force fields were computed with the SQMFF methodology and the Molvib program to perform the complete vibrational analysis. Then, the 39 vibration normal modes classified as 26 A?+ 13 A″ were completely assigned and their force constants are also reported. |
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