Synthesis, crystal X-ray diffraction structure, vibrational properties and quantum chemical calculations on 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea

Autores
Saeed, Aamer; Erben, Mauricio Federico; Abbas, Naeem; Florke, Ulrich
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea species (1) has been synthesized and characterized by GC–MS, elemental analyses and 1H NMR and FTIR spectroscopy techniques. The crystal structure of the novel compound – having a benzamide moiety attached to a thiourea nucleus – has been determined by X-ray diffraction. The species crystallize in the triclinic space group P-1, Z = 4, with 2 molecules per asymmetric unit. Additionally there is one ethylacetate solvent molecule per asymmetric unit. The carbonyl and thiourea groups are almost planar and the conformation adopted by the C=S and the
C=O double bonds is mutually antiperiplanar. Density functional theory methods have been applied to determine the conformational space around the central –C(O)NHC(S)NH– moiety. The vibrational properties have been studied by FTIR and FT-Raman spectroscopy along with quantum chemical calculations at the B3LYP/6-311+G* level of approximation.
Fil: Saeed, Aamer. Quaid-I-Azam University; Pakistán
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
Fil: Abbas, Naeem. Quaid-I-Azam University; Pakistán
Fil: Florke, Ulrich. Universitat Paderborn; Alemania
Materia
Thioureas
Conformational analysis
x-ray diffraction
vibrational properties
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/123794
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/123794
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Synthesis, crystal X-ray diffraction structure, vibrational properties and quantum chemical calculations on 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thioureaSaeed, AamerErben, Mauricio FedericoAbbas, NaeemFlorke, UlrichThioureasConformational analysisx-ray diffractionvibrational propertieshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea species (1) has been synthesized and characterized by GC–MS, elemental analyses and 1H NMR and FTIR spectroscopy techniques. The crystal structure of the novel compound – having a benzamide moiety attached to a thiourea nucleus – has been determined by X-ray diffraction. The species crystallize in the triclinic space group P-1, Z = 4, with 2 molecules per asymmetric unit. Additionally there is one ethylacetate solvent molecule per asymmetric unit. The carbonyl and thiourea groups are almost planar and the conformation adopted by the C=S and the<br />C=O double bonds is mutually antiperiplanar. Density functional theory methods have been applied to determine the conformational space around the central –C(O)NHC(S)NH– moiety. The vibrational properties have been studied by FTIR and FT-Raman spectroscopy along with quantum chemical calculations at the B3LYP/6-311+G* level of approximation.Fil: Saeed, Aamer. Quaid-I-Azam University; PakistánFil: 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"; ArgentinaFil: Abbas, Naeem. Quaid-I-Azam University; PakistánFil: Florke, Ulrich. Universitat Paderborn; AlemaniaElsevier Science2010-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/123794Saeed, Aamer; Erben, Mauricio Federico; Abbas, Naeem; Florke, Ulrich; Synthesis, crystal X-ray diffraction structure, vibrational properties and quantum chemical calculations on 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea; Elsevier Science; Journal of Molecular Structure; 984; 11-2010; 240-2450022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2010.09.035info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0022286010007702?via%3Dihubinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:52:32Zoai:ri.conicet.gov.ar:11336/123794instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:52:32.48CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Synthesis, crystal X-ray diffraction structure, vibrational properties and quantum chemical calculations on 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea
title Synthesis, crystal X-ray diffraction structure, vibrational properties and quantum chemical calculations on 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea
spellingShingle Synthesis, crystal X-ray diffraction structure, vibrational properties and quantum chemical calculations on 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea
Saeed, Aamer
Thioureas
Conformational analysis
x-ray diffraction
vibrational properties
title_short Synthesis, crystal X-ray diffraction structure, vibrational properties and quantum chemical calculations on 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea
title_full Synthesis, crystal X-ray diffraction structure, vibrational properties and quantum chemical calculations on 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea
title_fullStr Synthesis, crystal X-ray diffraction structure, vibrational properties and quantum chemical calculations on 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea
title_full_unstemmed Synthesis, crystal X-ray diffraction structure, vibrational properties and quantum chemical calculations on 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea
title_sort Synthesis, crystal X-ray diffraction structure, vibrational properties and quantum chemical calculations on 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea
dc.creator.none.fl_str_mv Saeed, Aamer
Erben, Mauricio Federico
Abbas, Naeem
Florke, Ulrich
author Saeed, Aamer
author_facet Saeed, Aamer
Erben, Mauricio Federico
Abbas, Naeem
Florke, Ulrich
author_role author
author2 Erben, Mauricio Federico
Abbas, Naeem
Florke, Ulrich
author2_role author
author
author
dc.subject.none.fl_str_mv Thioureas
Conformational analysis
x-ray diffraction
vibrational properties
topic Thioureas
Conformational analysis
x-ray diffraction
vibrational properties
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea species (1) has been synthesized and characterized by GC–MS, elemental analyses and 1H NMR and FTIR spectroscopy techniques. The crystal structure of the novel compound – having a benzamide moiety attached to a thiourea nucleus – has been determined by X-ray diffraction. The species crystallize in the triclinic space group P-1, Z = 4, with 2 molecules per asymmetric unit. Additionally there is one ethylacetate solvent molecule per asymmetric unit. The carbonyl and thiourea groups are almost planar and the conformation adopted by the C=S and the<br />C=O double bonds is mutually antiperiplanar. Density functional theory methods have been applied to determine the conformational space around the central –C(O)NHC(S)NH– moiety. The vibrational properties have been studied by FTIR and FT-Raman spectroscopy along with quantum chemical calculations at the B3LYP/6-311+G* level of approximation.
Fil: Saeed, Aamer. Quaid-I-Azam University; Pakistán
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
Fil: Abbas, Naeem. Quaid-I-Azam University; Pakistán
Fil: Florke, Ulrich. Universitat Paderborn; Alemania
description The 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea species (1) has been synthesized and characterized by GC–MS, elemental analyses and 1H NMR and FTIR spectroscopy techniques. The crystal structure of the novel compound – having a benzamide moiety attached to a thiourea nucleus – has been determined by X-ray diffraction. The species crystallize in the triclinic space group P-1, Z = 4, with 2 molecules per asymmetric unit. Additionally there is one ethylacetate solvent molecule per asymmetric unit. The carbonyl and thiourea groups are almost planar and the conformation adopted by the C=S and the<br />C=O double bonds is mutually antiperiplanar. Density functional theory methods have been applied to determine the conformational space around the central –C(O)NHC(S)NH– moiety. The vibrational properties have been studied by FTIR and FT-Raman spectroscopy along with quantum chemical calculations at the B3LYP/6-311+G* level of approximation.
publishDate 2010
dc.date.none.fl_str_mv 2010-11
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/123794
Saeed, Aamer; Erben, Mauricio Federico; Abbas, Naeem; Florke, Ulrich; Synthesis, crystal X-ray diffraction structure, vibrational properties and quantum chemical calculations on 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea; Elsevier Science; Journal of Molecular Structure; 984; 11-2010; 240-245
0022-2860
CONICET Digital
CONICET
url http://hdl.handle.net/11336/123794
identifier_str_mv Saeed, Aamer; Erben, Mauricio Federico; Abbas, Naeem; Florke, Ulrich; Synthesis, crystal X-ray diffraction structure, vibrational properties and quantum chemical calculations on 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea; Elsevier Science; Journal of Molecular Structure; 984; 11-2010; 240-245
0022-2860
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2010.09.035
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0022286010007702?via%3Dihub
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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