Artículo

Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations

Rodriguez, Ana Maria; Koo, Joseph C. P.; Rojas, Dante E.; Peruchena, Nelida MariaIcon ; Enriz, Ricardo DanielIcon
Fecha de publicación: 12/2006
Editorial: John Wiley & Sons Inc
Revista: International Journal of Quantum Chemistry
ISSN: 0020-7608
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

Resumen

A conformational and electronic study on N-acetyl-L-isoleucine-N- methylamide was carried out. All side-chain as well as backbone conformations were explored for this compound. Multidimensional conformational analysis predicts 81 structures in the case of N-acetyl-L-isoleucine-N-methylamide, 53 relaxed structures were determined at the DFT (B3LYP/6-31G(d)) level of theory. An exhaustive electronic study employing the atoms-in-molecules (AIM) method was carried out. In addition, the effects of three solvents (water, acetonitrile, and chloroform) were included in the calculations using the isodensity polarizable continuum model (IPCM) method.
Palabras clave: Conformational Study , Dft , Ipcm Calculations , Isoleucine
 
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info:eu-repo/semantics/openAccess 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/11336/55291
URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.20883
DOI: https://doi.org/10.1002/qua.20883
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Articulos(CCT - NORDESTE)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - NORDESTE
Citación
Rodriguez, Ana Maria; Koo, Joseph C. P.; Rojas, Dante E.; Peruchena, Nelida Maria; Enriz, Ricardo Daniel; Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 106; 7; 12-2006; 1580-1595
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