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Artículo

Electronic structure and conformational properties of 1H-indole-3-acetic acid

Perez Schmit, Maria Celia; Jubert, Alicia Haydee; Vitale, Arturo AlbertoIcon ; Lobayan, Rosana Maria
Fecha de publicación: 06/2011
Editorial: Springer
Revista: Journal of Molecular Modeling
ISSN: 1610-2940
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
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Resumen

The conformational space of 1H-Indole-3-Acetic Acid (IAA) was scanned using molecular dynamics at semiempirical level, and complemented with functional density calculations at B3LYP/6-31G**level, 14 conformers of lowest energy were obtained. Electronic distributions were analyzed at a higher calculation level, thus improving the basis set (B3LYP/6-311++G**). A topological study based on Bader's theory (AIM: atoms in molecules) and natural bond orbital (NBO) framework performed with the aim to analyze the stability and reactivity of the conformers allowed the understanding of electronic aspects relevant in the study of the antioxidant properties of IAA. Intramolecular hydrogen bonds were found and were characterized as blue-shifting hydrogen bonding interactions. Furthermore, molecular electrostatic potential maps (MEPs) were obtained and analyzed in the light of AIM and NBO results, thus showing subtle but essential features related not only to reactivity but also with intramolecular weak interactions, charge delocalization and structure stabilization. © 2010 Springer-Verlag.
Palabras clave: 1h-Indole-3-Acetic Acid (Iaa) , Atoms in Molecules (Aim Theory) , Density Functional Theory , Maps of Electrostatic Potential , Natural Bond Orbital Analysis , Topological Properties
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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/67439
DOI: https://doi.org/10.1007/s00894-010-0804-7
URL: https://link.springer.com/article/10.1007/s00894-010-0804-7
Colecciones
Articulos(IBIMOL)
Articulos de INSTITUTO DE BIOQUIMICA Y MEDICINA MOLECULAR
Citación
Perez Schmit, Maria Celia; Jubert, Alicia Haydee; Vitale, Arturo Alberto; Lobayan, Rosana Maria; Electronic structure and conformational properties of 1H-indole-3-acetic acid; Springer; Journal of Molecular Modeling; 17; 6; 6-2011; 1227-1239
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