ESTIMATION OF THE OH...O INTERACTION ENERGY IN INTRAMOLECULAR HYDROGEN-BONDS - A COMPARATIVE-STUDY

An empirical formula relating directly H ... O interatomic distance to H ... O interaction energy is used to estimate this energy in intramo lecular O-H ... O hydrogen bonds calculated for systems of known preci se geometry. The values obtained were correlated with spectroscopic ch aracteristics of the H-bond (DELTAnu for OH bands in IR spectra and NM R chemical shifts, delta, for protons) and CNDO and INDO estimations o f H-bond energy. The regressions obtained had good or very good correl ation coefficients.