A detailed experimental and theoretical study of two novel substituted trifluoromethylchromones : The influence of the bulky bromine atom on the crystal packing
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 (<sup>1</sup>H, <sup>13</sup>C and <sup>19</sup>F) spectroscopy and MS spectromet...
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| Autores principales: | , , , , |
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| Formato: | Articulo |
| Lenguaje: | Inglés |
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2015
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| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/108445 |
| Aporte de: |
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I19-R120-10915-108445 |
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| record_format |
dspace |
| institution |
Universidad Nacional de La Plata |
| institution_str |
I-19 |
| repository_str |
R-120 |
| collection |
SEDICI (UNLP) |
| language |
Inglés |
| topic |
Ciencias Exactas 2-Trifluoromethy lchromones Quantum chemical calculations Spectroscopic properties Single crystal X-ray diffraction |
| spellingShingle |
Ciencias Exactas 2-Trifluoromethy lchromones Quantum chemical calculations Spectroscopic properties Single crystal X-ray diffraction 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 |
| topic_facet |
Ciencias Exactas 2-Trifluoromethy lchromones Quantum chemical calculations Spectroscopic properties Single crystal X-ray diffraction |
| description |
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 (<sup>1</sup>H, <sup>13</sup>C and <sup>19</sup>F) spectroscopy and MS spectrometry. The crystal structures of 1 and 2 were determined by X-ray diffraction methods. Both compounds crystallize in the monoclinic P2<sub>1</sub>/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 single bond CF<sub>3</sub> group revealed a strong rotational disorder around the C single bond CF<sub>3</sub> 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. |
| format |
Articulo Articulo |
| author |
Alcívar León, Christian David Echeverría, Gustavo Alberto Piro, Oscar Enrique Ulic, Sonia Elizabeth Jios, Jorge Luis |
| author_facet |
Alcívar León, Christian David Echeverría, Gustavo Alberto Piro, Oscar Enrique Ulic, Sonia Elizabeth Jios, Jorge Luis |
| author_sort |
Alcívar León, Christian David |
| title |
A detailed experimental and theoretical study of two novel substituted trifluoromethylchromones : The influence of the bulky bromine atom on the crystal packing |
| 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 |
detailed experimental and theoretical study of two novel substituted trifluoromethylchromones : the influence of the bulky bromine atom on the crystal packing |
| publishDate |
2015 |
| url |
http://sedici.unlp.edu.ar/handle/10915/108445 |
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Repositorios |
| _version_ |
1764820443700658178 |