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Artículo

Ab-initio and DFT calculations on molecular structure, NBO, HOMO-LUMO study and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde

Rocha, MarianaIcon ; Di Santo, Alfredo AlejandroIcon ; Arias, Juan MarceloIcon ; Gil, Diego MauricioIcon ; Ben Altabef, AidaIcon
Fecha de publicación: 02/2015
Editorial: Elsevier
Revista: Spectrochimica Acta Part A: Molecular And Biomolecular Spectroscopy
ISSN: 1386-1425
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Físico-Química, Ciencia de los Polímeros, Electroquímica

Resumen

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.
Palabras clave: Dft Calculations , Nbo Analysis , Aim Approach , Ir And Raman Spectroscopy , Homo-Lumo Analysis
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info:eu-repo/semantics/openAccess 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)
Identificadores
URI: http://hdl.handle.net/11336/6873
DOI: http://dx.doi.org/ 10.1016/j.saa.2014.09.077
DOI: http://dx.doi.org/10.1016/j.saa.2014.09.077
URL: http://www.sciencedirect.com/science/article/pii/S1386142514014358
Colecciones
Articulos(CCT - NOA SUR)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - NOA SUR
Articulos(INQUINOA)
Articulos de INST.DE QUIMICA DEL NOROESTE
Citación
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
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