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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/restrictedAccess
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/doi/http://dx.doi.org/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/url/http://www.sciencedirect.com/science/article/pii/S1386142514014358


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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Atribución-NoComercial-SinDerivadas 2.5 Argentina (CC BY-NC-ND 2.5 AR)