Issue 3, 2010
From the journal:

Chemical Communications

Energy barriers between H-bonded and stacked structures of 9-methyladenine⋯1-methylthymine and 9-methylguanine⋯1-methylcytosine complexes†

Jiří Černýa  and  Pavel Hobza*bc  

* Corresponding authors

a Institute of Biotechnology, Academy of Sciences of the Czech Republic, Czech Republic
E-mail: jiri.cerny@img.cas.cz
Tel: +420 241063624

b Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Molecular Systems, Czech Republic
E-mail: pavel.hobza@uochb.cas.cz
Fax: +420 220410321
Tel: +420 220410311

c Department of Physical Chemistry, Palacký University, Olomouc, 771 46 Olomouc, Czech Republic

Abstract

The transition structures (TS) between H-bonded (H) and stacked (S) structures of 9-methyladenine⋯1-methylthymine and 9-methylguanine⋯1-methylcytosinebase pairs were localized at the DFT-D/TZVP potential energy surface. The energy barrier between the S and TS structures is considerably higher for the former pair than for the latter, which makes localization of the stacked structure of this pair possible.

Graphical abstract: Energy barriers between H-bonded and stacked structures of 9-methyladenine⋯1-methylthymine and 9-methylguanine⋯1-methylcytosine complexes

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Article information

DOI
https://doi.org/10.1039/B913209K
Article type
Communication
Submitted
03 Jul 2009
Accepted
04 Nov 2009
First published
13 Nov 2009

Chem. Commun., 2010,46, 383-385

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Energy barriers between H-bonded and stacked structures of 9-methyladenine⋯1-methylthymine and 9-methylguanine⋯1-methylcytosine complexes

J. Černý and P. Hobza, Chem. Commun., 2010, 46, 383 DOI: 10.1039/B913209K

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