Srinivasadesikan Venkatesan, Sahu Prabhat K, Lee Shyi-Long
Department of Chemistry and Biochemistry, National Chung Cheng University, Chia-Yi, Taiwan.
Department of Chemistry, National Institute of Science and Technology, Berhampur 761008, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2014;120:542-7. doi: 10.1016/j.saa.2013.11.110. Epub 2013 Dec 8.
DNA base pair A-T has been investigated by IR and NMR spectroscopy using DFT methods. The results have been analyzed in terms of infrared vibrational frequencies and (1)H NMR chemical shifts. Different types of interactions N-H⋯N, N-H⋯O and C-H⋯O types have been investigated in DNA base pairs. Although, previous reports argued about the third C-H⋯O type interaction in A-T base pair, such typical interaction has been analyzed thoroughly by IR and NMR spectroscopy using DFT methods. Our results show that the CH⋯O interaction in the A-T base pair is a weak interaction compared to normal hydrogen bond interactions.
已使用密度泛函理论（DFT）方法通过红外光谱（IR）和核磁共振（NMR）光谱对DNA碱基对A-T进行了研究。已根据红外振动频率和¹H NMR化学位移对结果进行了分析。对DNA碱基对中不同类型的相互作用，即N-H⋯N、N-H⋯O和C-H⋯O类型进行了研究。尽管先前的报告对A-T碱基对中的第三种C-H⋯O类型相互作用存在争议，但已使用DFT方法通过红外光谱和核磁共振光谱对这种典型相互作用进行了全面分析。我们的结果表明，与正常氢键相互作用相比，A-T碱基对中的CH⋯O相互作用是一种弱相互作用。
