THEORETICAL STUDY ON THE STABILITY AND KINETICS OF FORMATION OF R-SUBSTITUTED PYROGALLOL [4] ARENES

Abstract:

The authors acknowledge Grupo Ecuatoriano para el Estudio Experimental y Teórico de Nanosistemas-GETNano-, Escuela Superior Politécnica de Chimborazo, Universidad San Francisco de Quito and CEDIA (Grant program CEPRA VI). Potential energy surfaces (PES) associated to the torsion angle of a (R-Pyg)-CH-(R-Pyg) dimer (ie, precursor of methyl-and phenyl-Pyg [4] ar) were calculated at both B3LYP/6-311G (d, p) and B97D/6-311G (d, p) levels. Binding energies of H

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