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Issue 3, 2010
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Energy barriers between H-bonded and stacked structures of 9-methyladenine1-methylthymine and 9-methylguanine1-methylcytosine complexes

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Abstract

The transition structures (TS) between H-bonded (H) and stacked (S) structures of 9-methyladenine1-methylthymine and 9-methylguanine1-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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Publication details

The article was received on 03 Jul 2009, accepted on 04 Nov 2009 and first published on 13 Nov 2009


Article type: Communication
DOI: 10.1039/B913209K
Citation: Chem. Commun., 2010,46, 383-385
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    Energy barriers between H-bonded and stacked structures of 9-methyladenine1-methylthymine and 9-methylguanine1-methylcytosine complexes

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

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