Title

Effects of External Ions upon Proton Transfer Reactions. H-Bonded Systems Containing HCOOH

Document Type

Article

Journal/Book Title

International Journal of Quantum Chemistry

Publication Date

3-1988

Publisher

Wiley-Blackwell

Volume

34

Issue

15

First Page

137

Last Page

147

DOI

10.1002/qua.560340713

Abstract

Ab initio calculations reveal that a cation, in a position equidistant from the two H-bonding oxygen atoms of (HC(OH)O · H · OH2)+, acts to push the proton from HCOOH toward OH2 if the ion is located near the —OH or CH group of HCOOH. In contrast, rotation of the cation out of the HCOOH plane, while maintaining its position relative to the two H-bonding atoms, leads to a potential which is little different than that observed in the absence of an ion. These findings are readily explained on the basis of ion-induced internal polarization of the subunit to which the ion is closer. Replacement of OH2 by HCOOH suggests that polarization of the more distant subunit can also be a factor.

Comments

http://onlinelibrary.wiley.com/doi/10.1002/qua.560340713/abstract

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Published by Wiley-Blackwell in International Journal of Quantum Chemistry

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