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dc.contributor.author
Iramain, Maximiliano Alberto  
dc.contributor.author
Márquez, María J.  
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Ledesma, Ana Estela  
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Brandan, Silvia Antonia  
dc.date.available
2020-02-28T19:05:17Z  
dc.date.issued
2018-02  
dc.identifier.citation
Iramain, Maximiliano Alberto; Márquez, María J.; Ledesma, Ana Estela; Brandan, Silvia Antonia; Vibrational assignments of two polymorphic forms of metaxolone by using DFT calculations and the SQM methodology; IJSRM; International Journal of Science And Research Methodology; 8; 2-2018; 312-334  
dc.identifier.issn
2454-2008  
dc.identifier.uri
http://hdl.handle.net/11336/98582  
dc.description.abstract
A theoretical study has been performed on the musclerelaxant 5-[(3, 5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one, of generic name metaxolone (MTX), by using the hybridB3LYP/6-31G calculations in the gas phase and theexperimental available infrared and Raman spectra in thesolid phase. Three C1, C2 and C3 isomers were found in thepotential energy surface (PES) but only two of them, C1 andC2 correspond to those experimentally reported polymorphicforms A and B, respectively. The absence of C3 isomer couldbe easily explained by the quite high values in the dihedralC5-C7-O2-C9 and O1-C5-C7-O2 angles different from thoseexperimental structures reported for the two polymorphicforms A and B of MTX. On the other hand, the higher bondorders values together with the high topological propertiesobserved for the oxazolidinone ring of C1 could possiblysupport their existence despite this isomer has highest energythan C2 and C3. The natural bond orbital (NBO) analysesreveal the high stabilities of C1 and C2 while the atoms inmolecules(AIM) study suggests that the ringdimethylphenoxy-methyl practically do not have influence onthe properties of MTX. The frontier orbitals show that theisomers of MTX have reactivities and electrophilicity indexessimilar to antiviral thymidine while their nucleophilicityindexes present values closer to antimicrobial thione. Inaddition, the complete vibrational assignments of those twostable isomers were performed by using the experimentalavailable FT-IR and FT-Raman spectra, their normal internalcoordinates,the scaled quantum mechanical force field(SQMFF) methodology and the Molvib program.Theharmonic force fields for the two isomers and theircorresponding force constants were also reported. The forceconstants values are in agreement with values reported in theliterature for species with similar groups.  
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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
Molecular structure  
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Vibrational spectroscopy  
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Dimethylphenoxy  
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oxazolidin  
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DFT calculations  
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Otras Ciencias Químicas  
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Ciencias Químicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Vibrational assignments of two polymorphic forms of metaxolone by using DFT calculations and the SQM methodology  
dc.type
info:eu-repo/semantics/article  
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info:ar-repo/semantics/artículo  
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info:eu-repo/semantics/publishedVersion  
dc.date.updated
2019-11-25T19:05:42Z  
dc.journal.volume
8  
dc.journal.pagination
312-334  
dc.journal.pais
Estados Unidos  
dc.description.fil
Fil: Iramain, Maximiliano Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica; Argentina  
dc.description.fil
Fil: Márquez, María J.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica; Argentina  
dc.description.fil
Fil: Ledesma, Ana Estela. Universidad Nacional de Santiago del Estero. Facultad de Cs.exactas y Tecnologías. Departamento de Física y Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina  
dc.description.fil
Fil: Brandan, Silvia Antonia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica; Argentina  
dc.journal.title
International Journal of Science And Research Methodology  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://ijsrm.humanjournals.com/vibrational-assignments-of-two-polymorphic-forms-of-metaxolone-by-using-dft-calculations-and-the-sqm-methodology/