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dc.contributor.author
Channar, Pervaiz Ali
dc.contributor.author
Saeed, Aamer
dc.contributor.author
Larik, Fayaz Ali
dc.contributor.author
Bolte, Michael
dc.contributor.author
Erben, Mauricio Federico
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dc.date.available
2021-02-05T14:26:35Z
dc.date.issued
2019-03
dc.identifier.citation
Channar, Pervaiz Ali; Saeed, Aamer; Larik, Fayaz Ali; Bolte, Michael; Erben, Mauricio Federico; Ibuprofen-thiadiazole hybrid compounds: Synthesis, vibrational analysis and molecular structure of 5-(1-(4-isobutylphenyl)ethyl)-1,3,4-thiadiazol-2-amine hydrochloride; Elsevier Science; Journal of Molecular Structure; 1179; 3-2019; 11-17
dc.identifier.issn
0022-2860
dc.identifier.uri
http://hdl.handle.net/11336/124935
dc.description.abstract
The ibuprofen derivative 5-(1-(4-isobutylphenyl)ethyl)-1,3,4-thiadiazol-2-amine hydrochloride is prepared by via cyclization of ibuprofen with thiosemicarbazide in the presence of POCl3. The compound has been characterized by using FT-IR and multinuclear (1H and 13C) NMR spectroscopies, and elemental analysis. The molecular structure in crystalline phase has been determined by single crystal X-Ray diffraction. The compound crystallizes in the triclinic system with space group P-1 as discrete cations and chloride anions with two enantiomers present in the asymmetric unit. A full vibrational analysis of the FT-IR and FT-Raman spectra has been performed in conjunction with quantum chemical calculations. Experimental data agree with the occurrence of the thiadiazole NH protonated form in the solid phase. The observation of the ν(NN) and δ(CNN) normal modes as strong signals in the infrared and Raman spectra at 1189 (1180 cm−1) and 774 cm−1 suggests a NN bond with partial double bond character in the thiadiazole moiety, in good agreement with the computed values at the B3LYP/6-311++G(d,p) level of approximation. The NBO analysis showed that both, the sulfur lone pair and the exocyclic amine nitrogen lone pair orbitals contribute to strong resonance interactions with the adjacent π*(N2=C8) antibonding orbital of the protonated thiadiazole group.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
IBUPROFEN
dc.subject
THIADIAZOLE
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STRUCTURE
dc.subject
SPECTROSCOPY
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
Ibuprofen-thiadiazole hybrid compounds: Synthesis, vibrational analysis and molecular structure of 5-(1-(4-isobutylphenyl)ethyl)-1,3,4-thiadiazol-2-amine hydrochloride
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-05-04T20:43:18Z
dc.journal.volume
1179
dc.journal.pagination
11-17
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Channar, Pervaiz Ali. Quaid-i-azam University; Pakistán
dc.description.fil
Fil: Saeed, Aamer. Quaid-i-azam University; Pakistán
dc.description.fil
Fil: Larik, Fayaz Ali. Quaid-i-azam University; Pakistán
dc.description.fil
Fil: Bolte, Michael. J.W.-Goethe-Universität; Alemania
dc.description.fil
Fil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
dc.journal.title
Journal of Molecular Structure
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.molstruc.2018.10.082
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0022286018312869?via%3Dihub
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