THE INFLUENCE OF SHORT-RANGE GEOMETRY ON THE CHEMICAL-SHIFT OF PROTONS IN HYDROGEN-BONDS

Correlations between the proton chemical shift delta(H), the deuterium quadrupole coupling constant e(2)qQ/h, and the short-range geometry o f hydrogen-bonded protons in various organic and inorganic substances have been stated and interpreted on the basis of the so-called bond-po larization theory. Both delta(H) and e(2)qQ/h are known to depend on t he hydrogen-bond distance nu(H...O). The bond-polarization theory allo ws a unique theoretical interpretation of the empirically determined c orrelations by the calculation of the bond-polarization energy V-HO ch aracterizing the influence of neighboring atoms on the charge distribu tion in an O-H bond. (C) 1994 Academic Press, Inc.