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

Autores
Rodriguez, Ana Maria; Koo, Joseph C. P.; Rojas, Dante E.; Peruchena, Nelida Maria; Enriz, Ricardo Daniel
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Fil: Rodriguez, Ana Maria. Universidad Nacional de San Luis; Argentina
Fil: Koo, Joseph C. P.. University of Toronto; Canadá
Fil: Rojas, Dante E.. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina
Fil: Peruchena, Nelida Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina
Fil: Enriz, Ricardo Daniel. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Conformational Study
Dft
Ipcm Calculations
Isoleucine
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/55291
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/55291
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network_name_str CONICET Digital (CONICET)
spelling Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculationsRodriguez, Ana MariaKoo, Joseph C. P.Rojas, Dante E.Peruchena, Nelida MariaEnriz, Ricardo DanielConformational StudyDftIpcm CalculationsIsoleucinehttps://purl.org/becyt/ford/3.1https://purl.org/becyt/ford/3A 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.Fil: Rodriguez, Ana Maria. Universidad Nacional de San Luis; ArgentinaFil: Koo, Joseph C. P.. University of Toronto; CanadáFil: Rojas, Dante E.. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; ArgentinaFil: Peruchena, Nelida Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; ArgentinaFil: Enriz, Ricardo Daniel. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaJohn Wiley & Sons Inc2006-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/55291Rodriguez, 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; 1580-15950020-7608CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.20883info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.20883info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:59:07Zoai:ri.conicet.gov.ar:11336/55291instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:59:07.424CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations
title Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations
spellingShingle Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations
Rodriguez, Ana Maria
Conformational Study
Dft
Ipcm Calculations
Isoleucine
title_short Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations
title_full Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations
title_fullStr Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations
title_full_unstemmed Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations
title_sort Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations
dc.creator.none.fl_str_mv Rodriguez, Ana Maria
Koo, Joseph C. P.
Rojas, Dante E.
Peruchena, Nelida Maria
Enriz, Ricardo Daniel
author Rodriguez, Ana Maria
author_facet Rodriguez, Ana Maria
Koo, Joseph C. P.
Rojas, Dante E.
Peruchena, Nelida Maria
Enriz, Ricardo Daniel
author_role author
author2 Koo, Joseph C. P.
Rojas, Dante E.
Peruchena, Nelida Maria
Enriz, Ricardo Daniel
author2_role author
author
author
author
dc.subject.none.fl_str_mv Conformational Study
Dft
Ipcm Calculations
Isoleucine
topic Conformational Study
Dft
Ipcm Calculations
Isoleucine
purl_subject.fl_str_mv https://purl.org/becyt/ford/3.1
https://purl.org/becyt/ford/3
dc.description.none.fl_txt_mv 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.
Fil: Rodriguez, Ana Maria. Universidad Nacional de San Luis; Argentina
Fil: Koo, Joseph C. P.. University of Toronto; Canadá
Fil: Rojas, Dante E.. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina
Fil: Peruchena, Nelida Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina
Fil: Enriz, Ricardo Daniel. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description 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.
publishDate 2006
dc.date.none.fl_str_mv 2006-12
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/55291
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
0020-7608
CONICET Digital
CONICET
url http://hdl.handle.net/11336/55291
identifier_str_mv 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
0020-7608
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.20883
info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.20883
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv John Wiley & Sons Inc
publisher.none.fl_str_mv John Wiley & Sons Inc
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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