Triggering the proton transfer by H-bond network
Journal
Chemical Physics Letters
Journal Volume
466
Journal Issue
4-6
Pages
223-226
Date Issued
2008
Author(s)
Abstract
Effects caused by external conditions on the inter-molecular proton transfer are considered. The quantum chemical calculations of the potential energies surface of the 2-(N-methyl-α-iminoethyl)-phenol molecule at presence of additional water or ethanol molecules are fulfilled. In vacuum the proton is predominantly localized at the oxygen atom, while the proton transfer to the nitrogen atom is substantially enhanced with the amount of water or ethanol molecules as a result of the hydrogen bond network. Additional external perturbation by the applied electric field does not make any substantial influence on the structural arrangement and the potential energy surface. © 2008 Elsevier B.V. All rights reserved.
SDGs
Type
journal article