Structure of the 2-isopropylaminoethanol isolated molecule: Conformational analysis and intramolecular interactions
Autor(a) principal: | |
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Data de Publicação: | 2008 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10316/5008 https://doi.org/10.1016/j.theochem.2008.05.028 |
Resumo: | In this paper, a systematic exploration of all the possible conformers of 2-isopropylaminoethanol (2-IPAE) was carried out using the Density Functional Theory (B3LYP) and the 6-311++G(d,p) basis set. At this level, 66 unique conformers within a Gibbs energy range of ca. 31 kJ mol-1 were found in the potential energy surface and their geometrical and thermodynamic properties were determined and discussed. A significant molecular strain was evidenced by the dihedrals and distances between non-bonded hydrogen atoms. According to the geometrical parameters, a O-H···N hydrogen bond was found to be present in the three most stable conformers, representing 68% of the conformational composition at 298.15 K. The energetic and geometrical data derived from the DFT calculations were further complemented by a NBO analysis of the most stable conformers. |
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Structure of the 2-isopropylaminoethanol isolated molecule: Conformational analysis and intramolecular interactions2-IsopropylaminoethanolConformational analysisIntramolecular hydrogen bondingNBO analysisDFT calculationsIn this paper, a systematic exploration of all the possible conformers of 2-isopropylaminoethanol (2-IPAE) was carried out using the Density Functional Theory (B3LYP) and the 6-311++G(d,p) basis set. At this level, 66 unique conformers within a Gibbs energy range of ca. 31 kJ mol-1 were found in the potential energy surface and their geometrical and thermodynamic properties were determined and discussed. A significant molecular strain was evidenced by the dihedrals and distances between non-bonded hydrogen atoms. According to the geometrical parameters, a O-H···N hydrogen bond was found to be present in the three most stable conformers, representing 68% of the conformational composition at 298.15 K. The energetic and geometrical data derived from the DFT calculations were further complemented by a NBO analysis of the most stable conformers.http://www.sciencedirect.com/science/article/B6TGT-4SP3SK0-2/1/823e968aaafa83b518fa859a45fbcb502008-09-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5008http://hdl.handle.net/10316/5008https://doi.org/10.1016/j.theochem.2008.05.028engJournal of Molecular Structure: THEOCHEM. In Press, Corrected Proof:Nunes, Sandra C. C.Eusébio, M. Ermelinda S.Jesus, A. J. LopesRosado, Mário T. S.Redinha, J. S.info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2020-11-06T16:59:22Zoai:estudogeral.uc.pt:10316/5008Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:32.443395Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Structure of the 2-isopropylaminoethanol isolated molecule: Conformational analysis and intramolecular interactions |
title |
Structure of the 2-isopropylaminoethanol isolated molecule: Conformational analysis and intramolecular interactions |
spellingShingle |
Structure of the 2-isopropylaminoethanol isolated molecule: Conformational analysis and intramolecular interactions Nunes, Sandra C. C. 2-Isopropylaminoethanol Conformational analysis Intramolecular hydrogen bonding NBO analysis DFT calculations |
title_short |
Structure of the 2-isopropylaminoethanol isolated molecule: Conformational analysis and intramolecular interactions |
title_full |
Structure of the 2-isopropylaminoethanol isolated molecule: Conformational analysis and intramolecular interactions |
title_fullStr |
Structure of the 2-isopropylaminoethanol isolated molecule: Conformational analysis and intramolecular interactions |
title_full_unstemmed |
Structure of the 2-isopropylaminoethanol isolated molecule: Conformational analysis and intramolecular interactions |
title_sort |
Structure of the 2-isopropylaminoethanol isolated molecule: Conformational analysis and intramolecular interactions |
author |
Nunes, Sandra C. C. |
author_facet |
Nunes, Sandra C. C. Eusébio, M. Ermelinda S. Jesus, A. J. Lopes Rosado, Mário T. S. Redinha, J. S. |
author_role |
author |
author2 |
Eusébio, M. Ermelinda S. Jesus, A. J. Lopes Rosado, Mário T. S. Redinha, J. S. |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Nunes, Sandra C. C. Eusébio, M. Ermelinda S. Jesus, A. J. Lopes Rosado, Mário T. S. Redinha, J. S. |
dc.subject.por.fl_str_mv |
2-Isopropylaminoethanol Conformational analysis Intramolecular hydrogen bonding NBO analysis DFT calculations |
topic |
2-Isopropylaminoethanol Conformational analysis Intramolecular hydrogen bonding NBO analysis DFT calculations |
description |
In this paper, a systematic exploration of all the possible conformers of 2-isopropylaminoethanol (2-IPAE) was carried out using the Density Functional Theory (B3LYP) and the 6-311++G(d,p) basis set. At this level, 66 unique conformers within a Gibbs energy range of ca. 31 kJ mol-1 were found in the potential energy surface and their geometrical and thermodynamic properties were determined and discussed. A significant molecular strain was evidenced by the dihedrals and distances between non-bonded hydrogen atoms. According to the geometrical parameters, a O-H···N hydrogen bond was found to be present in the three most stable conformers, representing 68% of the conformational composition at 298.15 K. The energetic and geometrical data derived from the DFT calculations were further complemented by a NBO analysis of the most stable conformers. |
publishDate |
2008 |
dc.date.none.fl_str_mv |
2008-09-01 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10316/5008 http://hdl.handle.net/10316/5008 https://doi.org/10.1016/j.theochem.2008.05.028 |
url |
http://hdl.handle.net/10316/5008 https://doi.org/10.1016/j.theochem.2008.05.028 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Journal of Molecular Structure: THEOCHEM. In Press, Corrected Proof: |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
aplication/PDF |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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