Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/137552
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Synthesis, crystal structure, spectroscopic characterization and theoretical study of (2E)-N-phenyl-2-(pyridin-3-ylmethylidene)hydrazinecarboxamide |
Autor: | Soria-Martínez, Rubén; Mendoza-Meroño, Rafael CSIC ORCID; García-Granda, Santiago CSIC ORCID | Palabras clave: | Semicarbazones Crystal structures DFT calculations Spectroscopical characterization Non covalent interactions |
Fecha de publicación: | 2016 | Editor: | Elsevier | Citación: | Journal of Molecular Structure 1105: 322-331 (2016) | Resumen: | In this work, the experimental and theoretical study of new semicarbazone have been reported. The new semicarbazone was synthesized and characterized by FT-IR, FT-Raman and NMR, and the crystal structure was determined by X-ray single-crystal diffraction. The crystallographic asymmetric unit was optimized using DFT method and compared with the experimental data. The experimental FT-IR and FT-Raman have been compared with calculated vibrational frequencies, using B3LYP/6-311*G(d,p). The stability and charge delocalization were studied by natural bond orbital (NBO) analysis as well as the molecular electrostatic potential (MEP). The 1H and 13C chemical shifts values have been calculated by the GIAO method. Non covalent interactions analysis in real space was done, based on the electron density and its derivates, it provides a rich representation of VdW interactions, hydrogen bonds, and the inter and intramolecular steric repulsions. | Versión del editor: | http://dx.doi.org/10.1016/j.molstruc.2015.10.020 | URI: | http://hdl.handle.net/10261/137552 | DOI: | 10.1016/j.molstruc.2015.10.020 | ISSN: | 0022-2860 |
Aparece en las colecciones: | (CINN) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
10
checked on 18-abr-2024
WEB OF SCIENCETM
Citations
9
checked on 28-feb-2024
Page view(s)
205
checked on 24-abr-2024
Download(s)
105
checked on 24-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.