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dc.contributor.author
Saeed, Aamer
dc.contributor.author
Erben, Mauricio Federico
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dc.contributor.author
Florke, Ulrich
dc.date.available
2020-11-05T20:31:17Z
dc.date.issued
2010-10
dc.identifier.citation
Saeed, Aamer; Erben, Mauricio Federico; Florke, Ulrich; Effect of fluorine substitution on the crystal structures and vibrational properties of phenylthiourea isomers; Elsevier Science; Journal of Molecular Structure; 982; 10-2010; 91-99
dc.identifier.issn
0022-2860
dc.identifier.uri
http://hdl.handle.net/11336/117747
dc.description.abstract
The 1-(2-chlorobenzoyl)-3-(isomeric fluorophenyl)thiourea derivatives (1–3) were prepared by the reaction of 2-chlorobenzoyl isothiocyanate produced in situ with isomeric fluoroanilines in excellent yields. The novel compounds are characterized by multinuclear (1 H and 13C) NMR, GC–MS, elemental analyses and FTIR spectroscopy techniques. Structural and conformational properties of compounds 1–3 are analyzed using a combined approach including X-ray diffraction, vibrational spectra (solid FTIR and FTRaman) and theoretical calculation methods. The crystal structures have been determined by X-ray diffraction methods. The three species crystallize in the monoclinic C2/c space group with and Z = 8 molecules per unit cell. The carbonyl and thiourea groups are almost planar and the conformation adopted by the C@S and the C@O double bonds is antiperiplanar. The crystal lattices show the presence of centrosymmetric dimeric units held by NHS hydrogen bonds stacked along the [0 1 0] plane. The effect of fluorine substitution on the vibrational properties and on the conformational space has been determined by quantum chemical calculations (B3LYP functional in connection with the 6-311+G basis sets) and vibrational spectroscopy.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Síntesis química
dc.subject
Thioureas
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Conformational analysis
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x-ray diffraction
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 fluorine substitution on the crystal structures and vibrational properties of phenylthiourea isomers
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-04-23T19:33:26Z
dc.journal.volume
982
dc.journal.pagination
91-99
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdan
dc.description.fil
Fil: Saeed, Aamer. Quaid-I-Azam University; Pakistán
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.description.fil
Fil: Florke, Ulrich. Universitat Paderborn; Alemania
dc.journal.title
Journal of Molecular Structure
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0022286010006629
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.molstruc.2010.08.012
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