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dc.contributor.author
Iramain, Maximiliano Alberto
dc.contributor.author
Ruiz Hidalgo, José
dc.contributor.author
Brandan, Silvia Antonia
dc.date.available
2020-11-24T14:50:19Z
dc.date.issued
2019-04
dc.identifier.citation
Iramain, Maximiliano Alberto; Ruiz Hidalgo, José; Brandan, Silvia Antonia; Predicting properties of species derived from N-(1H-indol-3-ylmethyl)-N,N-dimethylamine, Gramine, a indol alkaloid.; SJIF; International Journal of Current Advanced Research; 8; 4; 4-2019; 18113-18124
dc.identifier.issn
2319-6505
dc.identifier.uri
http://hdl.handle.net/11336/118852
dc.description.abstract
Hybrid B3LYP/6-31G* calculations were employed to study the structural, electronic,topological and vibrational properties of free base, cationic and hydrochloride species ofindol alkaloid, N-(1H-indol-3-ylmethyl)-N,N-dimethylamine known as gramine. Theexperimental available IR, Raman, 1H- and 13C-NMR spectra were compared with thecorresponding predicted showing reasonable concordanceproperties were studies with the polarized continuum (PCM) and the universal solvationmodel. The cationic species of gramine presents a corrected solvation energy ofkJ/mol slightly higher than the corresponding to cocaine (studies have evidenced higher stabilities for free base and hydrochloride species while thecomparisons of N-CH3 distances obtained for three species of gramine with similarcompounds have evidenced that the hydrochloride species of gramine in solution presentspractically the same value than the corresponding species of heroin. The frontier orbitalsstudies suggest higher reactivities for the hydrochloride species in both media due to itslow gap values while on the contrary are observed for the cationic species in both media.Furthermore, the cationic species of gramine shows global nucleophilicity andelectrophilicity indexes closer to cocaine. Probably, these results could justify why thecorrected solvation energy value observed for the cationic species is approximately closerto the value corresponding to cocaine. The harmonic force fields, force constants and thecomplete vibrational assignments for the 75, 78 and 81 normal vibration modes of freebase, cationic and hydrochloride species are reported for first time.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
SJIF
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Molecular structure
dc.subject
Vibrational spectra
dc.subject
Force field
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Predicting properties of species derived from N-(1H-indol-3-ylmethyl)-N,N-dimethylamine, Gramine, a indol alkaloid.
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-11-18T16:37:24Z
dc.identifier.eissn
2319-6475
dc.journal.volume
8
dc.journal.number
4
dc.journal.pagination
18113-18124
dc.journal.pais
India
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 Current Advanced Research
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.24327/ijcar.2019.18124.3455
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.journalijcar.org/issues/predicting-properties-species-derived-n-1h-indol-3-ylmethyl-nn-dimethylamine-gramine-indol
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