Abstract
The Reimer-Tiemann (R-T) reaction was investigated by DFT calculations. A model composed of CHCl(3), PhO(-)(Na(+))H(2)O and [NaOH(H(2)O)(2)](2) was employed for geometry optimizations. A K(+)-containing model was also investigated. The dichlorocarbene reagent, which has been thought of for a long time, was found to intervene only transiently in the carbenoid form. In this form, the Na(+) (or K(+)) coordination to CCl(2) enhances its electrophilicity toward C(6)H(5)O(-). The counter ion also works to stabilize the precursor phenoxide ion and intermediates of the substituted phenoxides in the hexagonal pyramidal coordination. The Na(+)-containing reaction consists of seven elementary processes, (K(+), six ones) with extremely high exothermicity and spontaneity.
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