Ponente
Descripción
Co Clathrochelates are cage-shaped polymacrocyclic metal complexes used in the hydrogen evolution reaction (HER) from water. In this work, we study by Density Functional Theory (DFT) using the B3LYP exchange correlation functional and the LANL2DZ basis set, with effective core potentials (ECP) for Co and Cl the infrared vibrational spectra (IR) in different Co clathrochelates (CC) and compare them with the experimental IR. A pattern of regions was found when analyzing the 9 CCs where the modes: γB-O (656-790 cm-1), δB-O (713-763 cm-1 and 806-942 cm-1), νB-O (825-904 cm-1), δN-O (867-961 cm-1), νN-O (997-1069 cm-1), δC=N (1070-1275 cm-1) and νC=N (1501-1565 cm-1), which may be useful for future investigations with these compounds. The scale factor of the theoretical spectra calculated for the clathrochelate family were determined in the range of 0.93 to 0.99
