ABSTRACT
I. Introduction ...................................................................................................................... 153
II. Hydrogen Bond Types ..................................................................................................... 154
A. Traditional ................................................................................................................ 154
B. Ion-Pair..................................................................................................................... 154
C. Proton-Shared........................................................................................................... 154
III. X-H Stretching Bands in the IR Spectra of Complexes
with X-H-Y Hydrogen Bonds....................................................................................... 154
A. Anharmonicity Effects ............................................................................................. 154
B. Matrix Effects........................................................................................................... 158
C. Deuterium Substitution Effects on Proton-Stretching Frequencies ........................ 162
IV. Two-Bond Spin-Spin Coupling Constants across Hydrogen Bonds ............................. 165
A. Anharmonicity and Field Effects ............................................................................. 166
B. Isotopic Substitution Effects on Zero-Point Motion and
Thermal Vibrational Averaging of Coupling Constants ......................................... 170
V. Concluding Remarks........................................................................................................ 171
References..................................................................................................................................... 172
During the last thirty years of the twentieth century, dramatic progress was made in ab initio studies
of hydrogen-bonded complexes.
