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.

Paper

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

Citations: 4

2010

Full text

Abstract

The transition structures (TS) between H-bonded (H) and stacked (S) structures of 9-methyladenine...1-methylthymine and 9-methylguanine...1-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.

Authors

J. Černý, P. Hobza

Journal

Chemical communications

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