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dc.contributor.author
Iramain, Maximiliano Alberto
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dc.contributor.author
Ruiz Hidalgo, José
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dc.contributor.author
Brandan, Silvia Antonia
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dc.date.available
2020-11-30T13:21:53Z
dc.date.issued
2019-05
dc.identifier.citation
Iramain, Maximiliano Alberto; Ruiz Hidalgo, José; Brandan, Silvia Antonia; Effect of Media on the Properties of Monoterpene Cyclic Eucalyptol; IJSRM; International Journal of Science and Research Methodology; 12; 3; 5-2019; 1-32
dc.identifier.issn
2454-2008
dc.identifier.uri
http://hdl.handle.net/11336/119324
dc.description.abstract
Structural, electronic, topological and vibrational propertiesof Eucalyptol have been theoretically studied in the gas phaseand in acetone, chloroform, ethanol, and water solutions byusing the hybrid B3LYP/6-31G* level of theory. Theproperties were evaluated in function of the solvent´spermittivities. A higher dipole moment and lower volumevalues were observed for eucalyptol in water due probably tothe higher permittivity. Also, higher corrected solvationenergy is predicted for eucalyptol in water (-22.51 kJ/mol) inagreement with the higher volume contraction observed inthis medium (-0.4 Å3). Atomic charges reveal the mostnegative values on the O atoms and the most positive valueson the C3 and C4 atoms. MEP surfaces of eucalyptol in allmedia evidence clear nucleophilic sites on the O atoms. NBO analyses show two E→* and ELP→* transitions while theAIM studies reveal two new H---H interactions which supportvisibly the stabilities of eucalyptol in all studied media. Thegap values show a decreasing in the reactivity of eucalyptol ingas phase and mainly in chloroform and acetone solutionswhile in aqueous solution eucalyptol is slightly most reactive.Besides, the higher nucleophilic indexes of eucalyptol in allsolvents support the characteristic nucleophilic of eucalyptol,as compared with scopolamine and tropane alkaloids. Theharmonic force fields and their complete vibrationalassignments of 81 normal vibration modes were performed.The predicted IR, ATR, Raman, 1H- and 13C-NMR and UVvisiblespectra show reasonable concordance with thecorresponding experimental ones.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
IJSRM
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
EUCALYPTOL
dc.subject
VIBRATIONAL
dc.subject
SPECTRA
dc.subject
STRUCTURAL
dc.subject.classification
Química Inorgánica y Nuclear
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Effect of Media on the Properties of Monoterpene Cyclic Eucalyptol
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-11-18T16:39:38Z
dc.journal.volume
12
dc.journal.number
3
dc.journal.pagination
1-32
dc.journal.pais
India
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dc.journal.ciudad
Maharashtra
dc.description.fil
Fil: Iramain, Maximiliano Alberto. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
dc.description.fil
Fil: Ruiz Hidalgo, José. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
dc.description.fil
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
dc.journal.title
International Journal of Science and Research Methodology
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://ijsrm.humanjournals.com/wp-content/uploads/2019/06/8.Maximiliano-A.-Iramain-Jos%C3%A9-Ruiz-Hidalgo-Silvia-Antonia-Brand%C3%A1n.pdf
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