Title

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

DOI

10.1002/qua.560400709

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.

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

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