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Your search keyword '"Lozada-Yavina, Rafael"' showing total 6 results
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6 results on '"Lozada-Yavina, Rafael"'

1. Filarial nematodes in domestic dogs and mosquitoes (Diptera: Culicidae) from semi-rural areas in Central Chile

Author

Cancino-Faure, Beatriz, primary, González, Christian R., additional, Piñeiro González, Alejandro, additional, Pinochet, Soledad, additional, Bustos, Sofía, additional, Morchón, Rodrigo, additional, Piñeiro Cazaux, Alejandro, additional, Quezada Aguilar, Ivonne, additional, Salas Espinoza, Merayot, additional, Acevedo Salgado, Rodrigo, additional, Barra Díaz, Carmen, additional, Segovia, Christian, additional, Lozada-Yavina, Rafael, additional, and Álvarez Rojas, Cristian A., additional

Published
2024
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5. Characterization of the 1-(5-(4,5-Dimethyl-1,3,2-dioxoborolan-2-yl)thiophen-2-yl)ethanone Using NMR 13 C, 1 H and 11 B through the Density Functional Theory.

Author

Guevara, Ulises J., R., Jesús B. Núñez, Lozada-Yavina, Rafael, Tiutiunnyk, Anton, Pérez, Laura M., Díaz, Pablo, Urdaneta, Neudo, and Laroze, David

Subjects
CHEMICAL shift (Nuclear magnetic resonance), DENSITY functional theory, NUCLEAR magnetic resonance, MATERIALS science, WAVE functions, MOLECULAR structure
Abstract

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 1 H, 13 C, and 11 B. Finally, we analyzed and compared the theoretical results with experimental diffractometric data observing a good approximation. [ABSTRACT FROM AUTHOR]

Published
2023
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