Characterization of the 1-(5-(4,5-Dimethyl-1,3,2-dioxoborolan-2-yl)thiophen-2-yl)ethanone Using NMR 13C, 1H and 11B through the Density Functional Theory
Primer Autor |
Perez, Laura M.
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Co-autores |
Guevara, Ulises J.
Nunez, Jesus B. R.
Lozada-Yavina, Rafael
Tiutiunnyk, Anton
Diaz, Pablo
Urdaneta, Neudo
Laroze, David
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Título |
Characterization of the 1-(5-(4,5-Dimethyl-1,3,2-dioxoborolan-2-yl)thiophen-2-yl)ethanone Using NMR 13C, 1H and 11B through the Density Functional Theory
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Editorial |
MDPI
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Revista |
MATERIALS
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Lenguaje |
en
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Resumen |
The use of computational methods that allow us to perform characterization on new compounds is not a novelty, nevertheless, the degree of complexity of the structures makes their study more challenging since new techniques and methods are required to adjust to the new structural model. The case of nuclear magnetic resonance characterization of boronate esters is fascinating because of its widespread use in materials science. In this paper, we use density functional theory to characterize the structure of the compound 1-[5-(4,5-Dimethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanonea by means of nuclear magnetic resonance. We studied the compound in its solid form with the PBE-GGA and PBEsol-GGA functionals, with a set of plane wave functions and an augmented wave projector, which included gauge in CASTEP and its molecular structure with the B3LYP functional using the package Gaussian 09. In addition, we performed the optimization and calculation of the chemical shifts and isotropic nuclear magnetic resonance shielding of H-1, C-13, and B-11. Finally, we analyzed and compared the theoretical results with experimental diffractometric data observing a good approximation.
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Fecha Publicación |
2023
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Tipo de Recurso |
artículo original
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doi |
10.3390/ma16083037
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Formato Recurso |
PDF
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Palabras Claves |
density functional theory
nuclear magnetic resonance
chemical shielding
chemical shift
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Ubicación del archivo | |
Categoría OCDE |
Química
Ciencia de Materiales
Metalurgia e ingeniería metalúrgica
Física
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Materias |
teoría funcional de la densidad
resonancia magnética nuclear
blindaje químico
cambio químico
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Identificador del recurso (Mandatado-único) |
artículo original
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Versión del recurso (Recomendado-único) |
versión publicada
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License |
CC BY 4.0
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Condición de la licencia (Recomendado-repetible) |
CC BY 4.0
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Derechos de acceso |
acceso abierto
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Access Rights |
acceso abierto
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Id de Web of Science |
WOS:000980917300001
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Tipo de ruta |
verde# dorado
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Categoría WOS |
Química
Ciencia de Materiales
Metalurgia e ingeniería metalúrgica
Física
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Referencia del Financiador (Mandatado si es aplicable-repetible) |
ANID SA77210040
ANID-BASAL AFB220001
ANID BASAL AFB220001
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