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

dc.creatorRodriguez, Ana Maria
dc.creatorKoo, Joseph C. P.
dc.creatorRojas, Dante E.
dc.creatorPeruchena, Nelida Maria
dc.creatorEnriz, Ricardo Daniel
dc.date.accessioned2018-08-13T22:28:12Z
dc.date.available2018-08-13T22:28:12Z
dc.date.created2018-08-13T22:28:12Z
dc.date.issued2006-12
dc.identifierRodriguez, 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
dc.identifier0020-7608
dc.identifierhttp://hdl.handle.net/11336/55291
dc.identifierCONICET Digital
dc.identifierCONICET
dc.description.abstractA 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.
dc.languageeng
dc.publisherJohn Wiley & Sons Inc
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.20883
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1002/qua.20883
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectConformational Study
dc.subjectDft
dc.subjectIpcm Calculations
dc.subjectIsoleucine
dc.titleConformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo
dc.typeinfo:eu-repo/semantics/publishedVersion


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