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For details of crystal structure analysis, see Ref. [26].
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For details of crystal structure analysis, see Ref. [26].
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58549085233
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note
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A reaction method was used to calculate the enthalpic and entropic changes in the second step in the approach of the phenolic oxygen onto the carboxylic carbon. A distance of O10-C1 was decreased in increments of 0.1 Å and was kept constant while full optimization of other parameters was calculated. The monitoring results clearly indicate that the change in entropy along the reaction pathway is negligible and that the change in free energy is mainly composed of enthalpic forces.
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81
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58549090740
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note
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A rotation of the carboxylic moiety around C2-C3 bond in 1a and 1c was conducted using a reaction coordinate method. This was accomplished by changing the dihedral angle O10C1C2C3 in increments of 36° while keeping the C1-O10 distance constant (2.0, 1.9 or 1.8 Å). The calculations indicate a higher barrier of rotation for 1a over 1c.
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