Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/113001
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Crystallographic, experimental (FT-IR and FT-RS) and theoretical (DFT) investigation, UV-Vis, MEP, HOMO-LUMO and NBO/NLMO of (E)-1-[1-(4-Chlorophenyl) ethylidene]thiosemicarbazide |
Autor: | Saravanan, R. R.; Seshadri, S.; Gunasekaran, S.; Mendoza-Meroño, Rafael CSIC ORCID; García-Granda, Santiago CSIC ORCID | Palabras clave: | HOMO–LUMO FT-RAMAN NLMO Density of states Crystallography FT-IR |
Fecha de publicación: | 2014 | Editor: | Elsevier | Citación: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 121: 268-275 (2014) | Resumen: | Crystallographic, experimental (FT-IR and FT-RS) and theoretical density function theory (DFT) and UV-Vis spectra of (E)-1-[1-(4-Chlorophenyl)ethylidene] thiosemicarbazide) (ECET) are investigated. The optimized geometry of the compound was calculated from the DFT-B3LYP gradient calculations employing 6-31G (d,p) basis set and calculated vibrational frequencies are evaluated via comparison with experimental values. Molecular stability has been analyzed using Natural Bond Orbital (NBO) and Natural Localized Molecular Orbital (NLMO) analysis and the limits of the molecular electrostatic potential observed. The calculated HOMO and LUMO energies show the charge transfer occurs within the molecule.© 2013 Elsevier B.V. All rights reserved. | URI: | http://hdl.handle.net/10261/113001 | DOI: | 10.1016/j.saa.2013.10.081 | Identificadores: | doi: 10.1016/j.saa.2013.10.081 issn: 1386-1425 e-issn: 1873-3557 |
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
20
checked on 25-mar-2024
WEB OF SCIENCETM
Citations
12
checked on 22-feb-2024
Page view(s)
300
checked on 23-abr-2024
Download(s)
71
checked on 23-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.