Validation Par Spectroscopie Rmn1H Des Paramètres Geométriques Du Dimère Phénolique Obtenus Par Calculs Cndo/2

Hydroxylic hydrogen chemical shifts of phenol are measured in carbon tetrachloride at different concentrations. We have also calculated by the C NDO/2 method, the electronic populations on the hydroxylic hydrogen and oxygen atom of the phenol dimer and monomer for optimized geometry. From the biparametric relationship relating the chemical shift to both hydroxylic hydrogen and oxygen electronic population, established in a previous work, we have calculated a theoretical shift for the dimer hydroxylic hydrogen. For each concentration, we have compared the experimental chemical shift with the calculated value obtained in using the dimer and monomer concentrations and the theoretical chemical shift for each proton. The good agreement between experimental and calculated value validates the optimized geometry of hydrogen bond complex and the biparametric relationship.