Theoretical Study of a New Diarylic Ligand for M2+ Cations Detection
A novel diarylic ligand developed as chemosensor for the detection of M2+ was studied by density functional theory (DFT) and time-dependent DFT (TD-DFT). Geometries of the free-ligand and M2+-ligand complex were optimized at the CAM-B3LYP/631+G(d,p) level of theory in dimethyl sulfoxide using the co...
| Autores: | , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2019 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/118566 |
| Acceso en línea: | http://hdl.handle.net/11336/118566 |
| Access Level: | acceso abierto |
| Palabra clave: | CHEMOSENSOR DFT CU 2+ ION https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Sumario: | A novel diarylic ligand developed as chemosensor for the detection of M2+ was studied by density functional theory (DFT) and time-dependent DFT (TD-DFT). Geometries of the free-ligand and M2+-ligand complex were optimized at the CAM-B3LYP/631+G(d,p) level of theory in dimethyl sulfoxide using the conductor like polarizable continuum model. The adsorption spectra of these molecules were analyzed and compared with experimental data. The in Theoretical study of structural, electronics and optical properties for these compounds allowed to understand the chemical changes that occurred in the ligand in the complexation process with the M2+ ion. |
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