MODELING REDOX POTENTIAL OF SMALL ORGANIC -MOLECULES BY MEANS OF A QUANTUM-CHEMISTRY METHOD

PM3/SM3 method is used to calculate theoretically redox standard poten tial of small organic molecules of known E-0. We show that, on the bas is of the tested molecules, the average deviation between experimental and calculated E-0 values is 80 mV. This result makes it possible to propose E-0 values for molecules that are similar to the tested molecu les but whose redox potential is not known experimentally.