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Optimized geometries for model compounds: (a) 4.2-Cl substituted and (b) 4.2-OAc substituted; corresponding COSMO surfaces: (c) 4.2-Cl substituted and (d) 4.2-OAc models; the molecular structure determined from synchrotron single crystal X-ray diffraction analysis for compound 1.1-OAc substituted (e).
