Issue 11, 2010

Theoretical investigation of hydrogen atom transfer in the adenine–thyminebase pair and its coupling with the electronic rearrangement. Concerted vs. stepwise mechanism

Abstract

Two different mechanisms to obtain the imino–enol tautomer of the adeninethymine base pair, a concerted hydrogen atom transfer and a stepwise process, have been studied and compared. The first mechanism includes both the concerted movement of two hydrogen atoms, in the bridges that bond the two bases, and an electronic reorganisation of the bonds. The stepwise mechanism is the simplest one where there is a correlation between the movement of the hydrogen atoms, but two or more steps can be identified. In this study, a different behaviour has been found when the first atom to move is the hydrogen in the N–N bridge or that in the N–O one.

Graphical abstract: Theoretical investigation of hydrogen atom transfer in the adenine–thymine base pair and its coupling with the electronic rearrangement. Concerted vs. stepwise mechanism

Article information

Article type
Paper
Submitted
27 Aug 2009
Accepted
23 Dec 2009
First published
27 Jan 2010

Phys. Chem. Chem. Phys., 2010,12, 2664-2669

Theoretical investigation of hydrogen atom transfer in the adeninethymine base pair and its coupling with the electronic rearrangement. Concerted vs. stepwise mechanism

G. Villani, Phys. Chem. Chem. Phys., 2010, 12, 2664 DOI: 10.1039/B917672A

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