Effect of Proton Transfer on Neighboring Hydrogen Bond Strength
Document Type
Article
Journal/Book Title
International Journal of Quantum Chemistry
Publication Date
1991
Publisher
Wiley-Blackwell
Volume
40
Issue
18
First Page
37
Last Page
48
Abstract
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.
Recommended Citation
Effect of Proton Transfer on Neighboring Hydrogen Bond Strength S. Scheiner, W. O. Yu Int. J. Quantum Chem., 1991 40, Issue S18, 37-48.
Comments
http://onlinelibrary.wiley.com/doi/10.1002/qua.560400709/abstract
Publisher PDF is available for download through the link above.
Published by Wiley-Blackwell in International Journal of Quantum Chemistry