Mostrar el registro sencillo del ítem

dc.contributor.author
Rocha, Mariana  
dc.contributor.author
Di Santo, Alfredo Alejandro  
dc.contributor.author
Arias, Juan Marcelo  
dc.contributor.author
Gil, Diego Mauricio  
dc.contributor.author
Ben Altabef, Aida  
dc.date.available
2016-08-02T18:50:46Z  
dc.date.issued
2015-02  
dc.identifier.citation
Rocha, Mariana; Di Santo, Alfredo Alejandro; Arias, Juan Marcelo; Gil, Diego Mauricio; Ben Altabef, Aida; Ab-initio and DFT calculations on molecular structure, NBO, HOMO-LUMO study and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde; Elsevier; Spectrochimica Acta Part A: Molecular And Biomolecular Spectroscopy; 136; Part B; 2-2015; 635-643  
dc.identifier.issn
1386-1425  
dc.identifier.uri
http://hdl.handle.net/11336/6873  
dc.description.abstract
The experimental and theoretical study on the molecular structure and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde (DMABA) is presented. The IR and Raman spectra were recorded in solid state. Optimized geometry, vibrational frequencies and various thermodynamic parameters of the title compound were calculated using DFT methods and are in agreement with the experimental values. A detailed interpretation of the IR and Raman spectra of the title compound were reported. The stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using NBO analysis and AIM approach. The HOMO and LUMO analysis were used to determine the charge transfer within the molecule and some molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, hardness, softness and global electrophilicity index. The TD-DFT approach was applied to assign the electronic transitions observed in the UV-visible spectrum measured experimentally. Molecular electrostatic potential map was performed by the DFT method. According to DSC measurements, the substance presents a melting point of 72.34 °C and decomposes at temperatures higher than 193 °C.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/  
dc.subject
Dft Calculations  
dc.subject
Nbo Analysis  
dc.subject
Aim Approach  
dc.subject
Ir And Raman Spectroscopy  
dc.subject
Homo-Lumo Analysis  
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Ab-initio and DFT calculations on molecular structure, NBO, HOMO-LUMO study and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2016-07-25T19:32:28Z  
dc.journal.volume
136  
dc.journal.number
Part B  
dc.journal.pagination
635-643  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Rocha, Mariana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina  
dc.description.fil
Fil: Di Santo, Alfredo Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina  
dc.description.fil
Fil: Arias, Juan Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina  
dc.description.fil
Fil: Gil, Diego Mauricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina  
dc.description.fil
Fil: Ben Altabef, Aida. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina  
dc.journal.title
Spectrochimica Acta Part A: Molecular And Biomolecular Spectroscopy  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2014.09.077  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/pmid/25448963  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.saa.2014.09.077  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1386142514014358