A detailed experimental and theoretical study of two novel substituted trifluoromethylchromones. The influence of the bulky bromine atom on the crystal packing
- Autores
- Alcívar León, Christian David; Echeverría, Gustavo Alberto; Piro, Oscar Enrique; Ulic, Sonia Elizabeth; Jios, Jorge Luis
- Año de publicación
- 2015
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- (Figure Presented) The new 3-methyl-2-trifluoromethylchromone (1 ) and 3-bromomethyl-2-trifluoromethylchromone (2) compounds were synthesized and characterized by vibrational (IR, Raman), UV-Vis and NMR (1H, 13C and 19F) spectroscopy and MS spectrometry. The crystal structures of 1 and 2 were determined by X-ray diffraction methods. Both compounds crystallize in the monoclinic P21/c space group with Z = 4 molecules per unit cell. The structures were solved from 1423 (1) and 1856 (2) reflections with I > 2σ (I) and refined by full-matrix least-squares to agreement R1-values of 0.0403 (1) and 0.0554 (2). Because of π-bonding delocalization, the organic molecular skeletons are planar and the molecular bonding structures can be described by formally single, double and resonant bonds. In 2, the -CF3 group revealed a strong rotational disorder around the C-CF3 bond, which could be explained in terms of four split positions with about uniform angular distribution. The vibrational, electronic and NMR, spectra were discussed and assigned with the assistance of DFT calculations.
Fil: Alcívar León, Christian David. Facultad de Ciencias Exactas, Universidad Nacional de la Plata; Argentina
Fil: Echeverría, Gustavo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Piro, Oscar Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Ulic, Sonia Elizabeth. 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: Jios, Jorge Luis. Facultad de Ciencias Exactas, Universidad Nacional de la Plata; Argentina - Materia
-
2-TRIFLUOROMETHYLCHROMONES
QUANTUM CHEMICAL CALCULATIONS
SINGLE CRYSTAL X-RAY DIFFRACTION
SPECTROSCOPIC PROPERTIES - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
.jpg)
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/93248
Ver los metadatos del registro completo
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A detailed experimental and theoretical study of two novel substituted trifluoromethylchromones. The influence of the bulky bromine atom on the crystal packingAlcívar León, Christian DavidEcheverría, Gustavo AlbertoPiro, Oscar EnriqueUlic, Sonia ElizabethJios, Jorge Luis2-TRIFLUOROMETHYLCHROMONESQUANTUM CHEMICAL CALCULATIONSSINGLE CRYSTAL X-RAY DIFFRACTIONSPECTROSCOPIC PROPERTIEShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1(Figure Presented) The new 3-methyl-2-trifluoromethylchromone (1 ) and 3-bromomethyl-2-trifluoromethylchromone (2) compounds were synthesized and characterized by vibrational (IR, Raman), UV-Vis and NMR (1H, 13C and 19F) spectroscopy and MS spectrometry. The crystal structures of 1 and 2 were determined by X-ray diffraction methods. Both compounds crystallize in the monoclinic P21/c space group with Z = 4 molecules per unit cell. The structures were solved from 1423 (1) and 1856 (2) reflections with I > 2σ (I) and refined by full-matrix least-squares to agreement R1-values of 0.0403 (1) and 0.0554 (2). Because of π-bonding delocalization, the organic molecular skeletons are planar and the molecular bonding structures can be described by formally single, double and resonant bonds. In 2, the -CF3 group revealed a strong rotational disorder around the C-CF3 bond, which could be explained in terms of four split positions with about uniform angular distribution. The vibrational, electronic and NMR, spectra were discussed and assigned with the assistance of DFT calculations.Fil: Alcívar León, Christian David. Facultad de Ciencias Exactas, Universidad Nacional de la Plata; ArgentinaFil: Echeverría, Gustavo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Piro, Oscar Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Ulic, Sonia Elizabeth. 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: Jios, Jorge Luis. Facultad de Ciencias Exactas, Universidad Nacional de la Plata; ArgentinaPergamon-Elsevier Science Ltd2015-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/93248Alcívar León, Christian David; Echeverría, Gustavo Alberto; Piro, Oscar Enrique; Ulic, Sonia Elizabeth; Jios, Jorge Luis; A detailed experimental and theoretical study of two novel substituted trifluoromethylchromones. The influence of the bulky bromine atom on the crystal packing; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 136; PC; 2-2015; 1358-13701386-1425CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2014.10.022info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S1386142514015194info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:05:38Zoai:ri.conicet.gov.ar:11336/93248instacron: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:34982025-09-29 10:05:38.827CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
| dc.title.none.fl_str_mv |
A detailed experimental and theoretical study of two novel substituted trifluoromethylchromones. The influence of the bulky bromine atom on the crystal packing |
| title |
A detailed experimental and theoretical study of two novel substituted trifluoromethylchromones. The influence of the bulky bromine atom on the crystal packing |
| spellingShingle |
A detailed experimental and theoretical study of two novel substituted trifluoromethylchromones. The influence of the bulky bromine atom on the crystal packing Alcívar León, Christian David 2-TRIFLUOROMETHYLCHROMONES QUANTUM CHEMICAL CALCULATIONS SINGLE CRYSTAL X-RAY DIFFRACTION SPECTROSCOPIC PROPERTIES |
| title_short |
A detailed experimental and theoretical study of two novel substituted trifluoromethylchromones. The influence of the bulky bromine atom on the crystal packing |
| title_full |
A detailed experimental and theoretical study of two novel substituted trifluoromethylchromones. The influence of the bulky bromine atom on the crystal packing |
| title_fullStr |
A detailed experimental and theoretical study of two novel substituted trifluoromethylchromones. The influence of the bulky bromine atom on the crystal packing |
| title_full_unstemmed |
A detailed experimental and theoretical study of two novel substituted trifluoromethylchromones. The influence of the bulky bromine atom on the crystal packing |
| title_sort |
A detailed experimental and theoretical study of two novel substituted trifluoromethylchromones. The influence of the bulky bromine atom on the crystal packing |
| dc.creator.none.fl_str_mv |
Alcívar León, Christian David Echeverría, Gustavo Alberto Piro, Oscar Enrique Ulic, Sonia Elizabeth Jios, Jorge Luis |
| author |
Alcívar León, Christian David |
| author_facet |
Alcívar León, Christian David Echeverría, Gustavo Alberto Piro, Oscar Enrique Ulic, Sonia Elizabeth Jios, Jorge Luis |
| author_role |
author |
| author2 |
Echeverría, Gustavo Alberto Piro, Oscar Enrique Ulic, Sonia Elizabeth Jios, Jorge Luis |
| author2_role |
author author author author |
| dc.subject.none.fl_str_mv |
2-TRIFLUOROMETHYLCHROMONES QUANTUM CHEMICAL CALCULATIONS SINGLE CRYSTAL X-RAY DIFFRACTION SPECTROSCOPIC PROPERTIES |
| topic |
2-TRIFLUOROMETHYLCHROMONES QUANTUM CHEMICAL CALCULATIONS SINGLE CRYSTAL X-RAY DIFFRACTION SPECTROSCOPIC PROPERTIES |
| purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| dc.description.none.fl_txt_mv |
(Figure Presented) The new 3-methyl-2-trifluoromethylchromone (1 ) and 3-bromomethyl-2-trifluoromethylchromone (2) compounds were synthesized and characterized by vibrational (IR, Raman), UV-Vis and NMR (1H, 13C and 19F) spectroscopy and MS spectrometry. The crystal structures of 1 and 2 were determined by X-ray diffraction methods. Both compounds crystallize in the monoclinic P21/c space group with Z = 4 molecules per unit cell. The structures were solved from 1423 (1) and 1856 (2) reflections with I > 2σ (I) and refined by full-matrix least-squares to agreement R1-values of 0.0403 (1) and 0.0554 (2). Because of π-bonding delocalization, the organic molecular skeletons are planar and the molecular bonding structures can be described by formally single, double and resonant bonds. In 2, the -CF3 group revealed a strong rotational disorder around the C-CF3 bond, which could be explained in terms of four split positions with about uniform angular distribution. The vibrational, electronic and NMR, spectra were discussed and assigned with the assistance of DFT calculations. Fil: Alcívar León, Christian David. Facultad de Ciencias Exactas, Universidad Nacional de la Plata; Argentina Fil: Echeverría, Gustavo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina Fil: Piro, Oscar Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina Fil: Ulic, Sonia Elizabeth. 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: Jios, Jorge Luis. Facultad de Ciencias Exactas, Universidad Nacional de la Plata; Argentina |
| description |
(Figure Presented) The new 3-methyl-2-trifluoromethylchromone (1 ) and 3-bromomethyl-2-trifluoromethylchromone (2) compounds were synthesized and characterized by vibrational (IR, Raman), UV-Vis and NMR (1H, 13C and 19F) spectroscopy and MS spectrometry. The crystal structures of 1 and 2 were determined by X-ray diffraction methods. Both compounds crystallize in the monoclinic P21/c space group with Z = 4 molecules per unit cell. The structures were solved from 1423 (1) and 1856 (2) reflections with I > 2σ (I) and refined by full-matrix least-squares to agreement R1-values of 0.0403 (1) and 0.0554 (2). Because of π-bonding delocalization, the organic molecular skeletons are planar and the molecular bonding structures can be described by formally single, double and resonant bonds. In 2, the -CF3 group revealed a strong rotational disorder around the C-CF3 bond, which could be explained in terms of four split positions with about uniform angular distribution. The vibrational, electronic and NMR, spectra were discussed and assigned with the assistance of DFT calculations. |
| publishDate |
2015 |
| dc.date.none.fl_str_mv |
2015-02 |
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info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
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article |
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publishedVersion |
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http://hdl.handle.net/11336/93248 Alcívar León, Christian David; Echeverría, Gustavo Alberto; Piro, Oscar Enrique; Ulic, Sonia Elizabeth; Jios, Jorge Luis; A detailed experimental and theoretical study of two novel substituted trifluoromethylchromones. The influence of the bulky bromine atom on the crystal packing; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 136; PC; 2-2015; 1358-1370 1386-1425 CONICET Digital CONICET |
| url |
http://hdl.handle.net/11336/93248 |
| identifier_str_mv |
Alcívar León, Christian David; Echeverría, Gustavo Alberto; Piro, Oscar Enrique; Ulic, Sonia Elizabeth; Jios, Jorge Luis; A detailed experimental and theoretical study of two novel substituted trifluoromethylchromones. The influence of the bulky bromine atom on the crystal packing; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 136; PC; 2-2015; 1358-1370 1386-1425 CONICET Digital CONICET |
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eng |
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eng |
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info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2014.10.022 info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S1386142514015194 |
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Pergamon-Elsevier Science Ltd |
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Pergamon-Elsevier Science Ltd |
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reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
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CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
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dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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