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.
Co-autores
Guevara, Ulises J.
Nunez, Jesus B. R.
Lozada-Yavina, Rafael
Tiutiunnyk, Anton
Diaz, Pablo
Urdaneta, Neudo
Laroze, David
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
Editorial
MDPI
Revista
MATERIALS
Lenguaje
en
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.
Fecha Publicación
2023
Tipo de Recurso
artículo original
doi
10.3390/ma16083037
Formato Recurso
PDF
Palabras Claves
density functional theory
nuclear magnetic resonance
chemical shielding
chemical shift
Ubicación del archivo
Categoría OCDE
Química
Ciencia de Materiales
Metalurgia e ingeniería metalúrgica
Física
Materias
teoría funcional de la densidad
resonancia magnética nuclear
blindaje químico
cambio químico
Identificador del recurso (Mandatado-único)
artículo original
Versión del recurso (Recomendado-único)
versión publicada
License
CC BY 4.0
Condición de la licencia (Recomendado-repetible)
CC BY 4.0
Derechos de acceso
acceso abierto
Access Rights
acceso abierto
Id de Web of Science
WOS:000980917300001
Tipo de ruta
verde# dorado
Categoría WOS
Química
Ciencia de Materiales
Metalurgia e ingeniería metalúrgica
Física
Referencia del Financiador (Mandatado si es aplicable-repetible)
ANID SA77210040
ANID-BASAL AFB220001
ANID BASAL AFB220001
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