engleski

Malleable electronic structure of chloranilic acid and its species determined by X-ray charge density studies

Herein, we present a detailed X-ray charge density study of the electron delocalisation in five species of the chloranilic acid: neutral molecule, mono- and dianion, and two chelating modes – bidendate and (bis)bidentate. The experiments provide the electron density at the bond critical points, which yields an accurate measure of bond order (and therefore electron delocalisation), and complements previous literature and our data on bond lengths extracted from crystal structures and infrared spectra. Mapping of the electrostatic potential indicates electron-rich and electron-poor areas in the molecule, corresponding to single (electron-poor), double and delocalised bonds (electron-rich) that can explain stacking interactions of quinoid rings in crystal packing.

chloranilic acid ; electron structure ; delocalisation ; X-ray charge density

Hrvatsko-francuska bilaterala, COGITO