Effect of Proton Transfer on Neighboring Hydrogen Bond Strength
International Journal of Quantum Chemistry
The transfer of a proton from A to B in AH+‥B‥C to form A‥+HB‥C is expected to enhance the binding energy of C to the remainder of the H-bonded chain since C is now adjacent to a charged ion rather than to a neutral molecule. But since the actual proton motion between A and B is typically only 1 Å or so, the interaction should be considerably less than that in isolated +HB‥C. Ab initio calculations with a variety of basis sets are used to quantitatively measure the enhancement of this binding energy. Systems investigated include the homotrimers of water and of ammonia, ammonium–formate–water, and formic acid–imidazole–water.
Effect of Proton Transfer on Neighboring Hydrogen Bond Strength S. Scheiner, W. O. Yu Int. J. Quantum Chem., 1991 40, Issue S18, 37-48.
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Published by Wiley-Blackwell in International Journal of Quantum Chemistry