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Cooperative Vibrational Properties of Hydrogen Bonds in Watson-Crick DNA Base Pairs


A detail analysis of hydrogen bonding (H-bonding) nuclear motions is presented for adenine-thymine (AT) and guanine-cytosine (GC) Watson-Crick DNA base pairs. Using first-principles calculations, we investigated the infrared (IR) spectroscopy and nuclear vibrating patterns of multiple H-bond interactions, compared with those of the individual H-bonding base pairs. For the first time, we have shown that multiple H-bonds arouse collective nuclei vibrations, and retain “intensifying” and “bounding” effects on symmetric and asymmetric donor stretching, respectively. This gives the H-bonds an unexpectedly amplified effect. On the other hand, H-bonds that donate charge in different directions reinforce each other through the enhanced orbital interactions, indicating a correlated fashion of electronic activities. The coordinated nuclei motions and electronic transporting constitutes a simple form of H-bond cooperation. This study brings a new perspective of H-bond cooperativity and should enhance our knowledge of the control of H-bonds. Due to their important universality, such properties can benefit experimental applications in spectroscopy, material designing, and biological processes for complex H-bonding systems.

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Publication details

The article was received on 18 Aug 2017, accepted on 14 Sep 2017 and first published on 15 Sep 2017

Article type: Paper
DOI: 10.1039/C7NJ03088F
Citation: New J. Chem., 2017, Accepted Manuscript
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    Cooperative Vibrational Properties of Hydrogen Bonds in Watson-Crick DNA Base Pairs

    Y. Shi, W. Jiang, Z. Zhang and Z. Wang, New J. Chem., 2017, Accepted Manuscript , DOI: 10.1039/C7NJ03088F

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