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- W2939845260 abstract "Herein, we present a detailed X-ray charge density study of the electron delocalization in five species of 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 delocalization), and complement 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 delocalized bonds (electron-rich) that can explain stacking interactions of quinoid rings in crystal packing." @default.
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- W2939845260 date "2019-04-09" @default.
- W2939845260 modified "2023-10-09" @default.
- W2939845260 title "Malleable Electronic Structure of Chloranilic Acid and Its Species Determined by X-ray Charge Density Studies" @default.
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- W2939845260 doi "https://doi.org/10.1021/acs.cgd.9b00033" @default.
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