Fig. 4: DFT-simulated reaction mechanisms for oxymethyl group formation. | Nature Communications

Fig. 4: DFT-simulated reaction mechanisms for oxymethyl group formation.

From: Metal-organic frameworks based on pyrazolates for the selective and efficient capture of formaldehyde

Fig. 4

a, b DFT-simulated reaction mechanisms for oxymethyl group formation in absence/presence of H2O are reported in (a) and (b), respectively. The charge difference density plots for their Intermediate states are show in (c, d) with isovalue of ± 0.4 eÅ−3, respectively; green and blue colours represent the charge accumulation and depletion regions respectively. Colour code: carbon (tan), oxygen (red), nitrogen (blue), hydrogen (white) and aluminium (pink). All distances indicated are in Å and the energies in kJ mol−1.

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