Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 23, Issue 43, Pages 10249-10253Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201701821
Keywords
bonding analysis; density functional calculations; DNA base pairs; hydrogen bonds; steric repulsion
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Funding
- Netherlands Organization for Scientific Research (NWO/CW)
- Netherlands Organization for Scientific Research (NWO/CW)
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Theoretical and experimental studies have elucidated the bonding mechanism in hydrogen bonds as an electrostatic interaction, which also exhibits considerable stabilization by charge transfer, polarization, and dispersion interactions. Therefore, these components have been used to rationalize the differences in strength of hydrogen- bonded systems. A completely new viewpoint is presented, in which the Pauli (steric) repulsion controls the mechanism of hydrogen bonding. Quantum chemical computations on the mismatched DNA base pairs CC and GG (C = cytosine, G = guanine) show that the enhanced stabilization and shorter distance of GG is determined entirely by the difference in the Pauli repulsion, which is significantly less repulsive for GG than for CC. This is the first time that evidence is presented for the Pauli repulsion as decisive factor in relative hydrogen-bond strengths and lengths.
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