Repositorio UFRO · Omeka S

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	http://dx.doi.org/10.3390/ma16083037
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