Article
Effects of External Ions upon Proton Transfer Reactions. H-Bonded Systems Containing HCOOH
international Journal of Quantum Chemistry
(1988)
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 C-H 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.
Keywords
- effects,
- external,
- ions,
- proton,
- transfer,
- reactions,
- hydrogen,
- bonded,
- systems,
- HCOOH
Disciplines
Publication Date
January 1, 1988
Citation Information
Effects of External Ions upon Proton Transfer Reactions. H-Bonded Systems Containing HCOOH
S. Scheiner and T. Das
Int. J. Quantum Chem., 1988 34, Issue S15, 137-147.