Abstract
The Fries rearrangement of resorcinol monobenzoate and orcinol monobenzoate was studied by using various molecular modelling approaches. The conformational analysis of the reactants and products was accomplished. The methods used were the molecular mechanical MM+ approach, the Hartree–Fock method with an STO-3G basis set and the density functional method B3LYP with basis sets 3-21G, 6-31G and 6-31+G*. The results obtained by using the B3LYP/6-31+G* method, unlike those obtained by using the lower-level methods, allowed calculation of the values of the thermodynamic distribution of isomeric components in equilibrium mixtures (monobenzoate/benzophenone) that appeared to be in good accordance with the experimental results.
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