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首页> 外文期刊>Chemistry: A European journal >Hydrogen-Bond Strength of CC and GG Pairs Determined by Steric Repulsion: Electrostatics and Charge Transfer Overruled
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Hydrogen-Bond Strength of CC and GG Pairs Determined by Steric Repulsion: Electrostatics and Charge Transfer Overruled

机译：通过空间排斥测定的CC和GG对的氢键强度：静电和电荷转移超越

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摘要

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.
机译：理论和实验研究已经阐明了氢键作为静电相互作用的粘合机制，其也表现出相当大的稳定性通过电荷转移，偏振和分散相互作用。 因此，这些组分已被用于合理化氢键体系强度的差异。 提出了一个完全新的观点，其中Pauli（空间）排斥控制了氢键的机理。 不匹配的DNA碱基对CC和GG（C =胞嘧啶，G =鸟嘌呤）的量子化学计算表明，GG的增强稳定和较短距离完全由Pauli排斥的差异而定制，这对于GG而言显着不太令人厌恶 对于CC。 这是第一次向Pauli排斥提供证据，作为相对氢键强度和长度的决定性因素。

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