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Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/41811
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dc.creatorSouza, Felipe R.-
dc.creatorFreitas, Matheus P.-
dc.date.accessioned2020-07-12T22:43:28Z-
dc.date.available2020-07-12T22:43:28Z-
dc.date.issued2011-03-
dc.identifier.citationSOUZA, F. R.; FREITAS, M. P. Conformational analysis and intramolecular interactions in 2-haloethanols and their methyl ethers. Computational and Theoretical Chemistry, [S.l.], v. 964, n. 1-3, p. 155-159, Mar. 2011. DOI: 10.1016/j.comptc.2010.12.014.pt_BR
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S2210271X1000767Xpt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/41811-
dc.description.abstractThe conformational isomerism of 2-haloethanols and their methyl ethers has been theoretically investigated in the isolated state and rationalized on the basis of intramolecular interactions. One of the gauche conformers of 2-haloethanols is significantly more stable than the remaining forms, particularly due to intramolecular hydrogen bonding OH⋯X. Natural bond orbital analysis and comparison with the corresponding methyl ethers, which do not experience intramolecular hydrogen bonding, reinforce this finding. The electrostatic nature of the hydrogen bonding was found to be preponderant, while the hyperconjugative contribution for this interaction increases on going from F to I.pt_BR
dc.languageen_USpt_BR
dc.publisherElsevierpt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceComputational and Theoretical Chemistrypt_BR
dc.subjectConformational analysispt_BR
dc.subjectHydrogen bondingpt_BR
dc.subject2-Haloethanolspt_BR
dc.subject2-Haloethyl methyl etherspt_BR
dc.titleConformational analysis and intramolecular interactions in 2-haloethanols and their methyl etherspt_BR
dc.typeArtigopt_BR
Appears in Collections:DQI - Artigos publicados em periódicos

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