Issue 28, 2014

Using the reaction force and the reaction electronic flux on the proton transfer of formamide derived systems

Abstract

In this work, we present a theoretical study of the mechanism of double proton transfer in formamide, formamide–thioformamide and thioformamide dimers. The reaction mechanisms were analyzed in terms of the energy profile and novel concepts such as the reaction force profile and reaction electronic flux, along with local electronic properties such as NBO analysis. All systems were characterized computationally using DFT/B3LYP 6-311G** on Gaussian09. These results show that the electronic processes take place mostly in the transition state for all the systems; in the formamide and thioformamide dimers, electron transfer has a synchronic nature, while the electron transfer is asynchronic in the formamide–thioformamide dimer.

Graphical abstract: Using the reaction force and the reaction electronic flux on the proton transfer of formamide derived systems

Article information

Article type
Paper
Submitted
06 Dec 2013
Accepted
16 Jan 2014
First published
16 Jan 2014

Phys. Chem. Chem. Phys., 2014,16, 14489-14495

Using the reaction force and the reaction electronic flux on the proton transfer of formamide derived systems

R. Inostroza-Rivera, B. Herrera and A. Toro-Labbé, Phys. Chem. Chem. Phys., 2014, 16, 14489 DOI: 10.1039/C3CP55159H

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