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Communication

Chem. Commun., 2010, 46, 383 - 385, DOI: 10.1039/b913209k

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

Jií ernư and Pavel Hobza

The transition structures (TS) between H-bonded (H) and stacked (S) structures of 9-methyladenine1-methylthymine and 9-methylguanine1-methylcytosine base 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 image for this article (ID: b913209k)