1.10- phenanthroline thermodynamic properties

DFT calculations on the mechanism of [(dmp)Pd(OAc)(CH3CN)]+ (dmp = 2,9-dimethyl-l,10-phenanthroline) catalysed oxidative esterification of MeOH to HCOOMe indicate a two-step mechanism involving oxidation of MeOH to HCHO followed by the oxidation of HCHO to HCOOMe. Four possible reaction pathways for the later step are proposed and fully characterized. Each oxidation step proceeds via a deprotonation followed by / -H transfer. Me0CH20H is kinetically and thermodynamically the most favourable pathway in the formation of HCOOMe. The structural and electronic properties of the Pd complex indicate that the acetate acts as a nucleophilic site to facilitate the deprotonation and the MeCN provides a coordination site to facilitate the P-K transfer. ... 

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