Ulises J Guevara, Jesús Núñez, Laura M Pérez, Anton Tiutiunnyk, Neudo Urdaneta, Eduardo Cisternas, David Laroze
Boronate esters are a class of compounds containing a boron atom bonded to two oxygen atoms in an ester group, often being used as precursors in the synthesis of other materials. The characterization of the structure and properties of esters is usually carried out by UV-visible, infrared, and nuclear magnetic resonance (NMR) spectroscopic techniques. With the aim to better understand our experimental data, in this article, the density functional theory (DFT) is used to analyze the UV-visible and infrared spectra, as well as the isotropic shielding and chemical shifts of the hydrogen atoms 1 H, carbon 13 C and boron 11 B in the compound 4-(4,4,5,5-tetramethyl-1,3,2-dioxoborolan-2-yl)benzaldehyde...
May 3, 2024: International Journal of Molecular Sciences