Structural, spectroscopic and DFT study of 4-methoxybenzohydrazide Schiff bases. A new series of polyfunctional ligands
| Autor: | Verónica Ferraresi-Curotto, Gustavo A. Echeverría, Ana C. González-Baró, Oscar E. Piro, Reinaldo Pis-Diez |
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| Rok vydání: | 2014 |
| Předmět: |
Spectrophotometry
Infrared SCHIFF BASE Stereochemistry Ciencias Físicas Molecular Conformation Hydrazone Electrons Crystal structure Crystallography X-Ray Ligands CRYSTAL STRUCTURES Analytical Chemistry chemistry.chemical_compound X-Ray Diffraction Spectroscopy Fourier Transform Infrared Moiety Molecule Instrumentation Spectroscopy Schiff Bases chemistry.chemical_classification Aldehydes Schiff base Ethanol Chemistry Otras Ciencias Químicas Ciencias Químicas Hydrazones Temperature Hydrogen Bonding Signal Processing Computer-Assisted Ketones Bromine DFT CALCULATIONS Atomic and Molecular Physics and Optics Astronomía Crystallography Hydrazines Salicylaldehyde Benzaldehydes 4-METHOXYBENZOHYDRAZIDE Density functional theory Solvent effects CIENCIAS NATURALES Y EXACTAS Software |
| Zdroj: | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 137 |
| ISSN: | 1873-3557 |
| Popis: | Five Schiff bases obtained from condensation of 4-methoxybenzohydrazide with related aldehydes, namely o-vanillin, vanillin, 5-bromovanillin, 5-chlorosalicylaldehyde and 5-bromosalicylaldehyde were prepared. A detailed structural and spectroscopic study is reported. The crystal structures of four members of the family were determined and compared with one another. The hydrazones obtained from 5-chlorosalicylaldehyde and 5-bromosalicylaldehyde resulted to be isomorphic to each other. The solid-state structures are stabilized by intra-molecular OH⋯N interactions in salicylaldehyde derivatives between the OH moiety from the aldehyde and the hydrazone nitrogen atom. All crystals are further stabilized by inter-molecular H-bonds mediated by the crystallization water molecule. A comparative analysis between experimental and theoretical results is presented. The conformational space was searched and geometries were optimized both in gas phase and including solvent effects. The structure is predicted for the compound for which the crystal structure was not determined. Infrared and electronic spectra were measured and assigned with the help of data obtained from computational methods based on the Density Functional Theory. Fil: Ferraresi Curotto, Verónica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina Fil: Echeverría, Gustavo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina Fil: Piro, Oscar Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina Fil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina Fil: Gonzalez Baro, Ana Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina |
| Databáze: | OpenAIRE |
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