RNA修饰碱基对之间C-H…F弱相互作用的理论研究

Weak Mutual Interaction of C-H…F for RNA Modified Base Pairs from Theoretic Study

本文采用了二级微扰MP2理论的量子化学研究方法,对RNA中修饰碱基对2,4-二氟苯(B)和4-氟苯并咪唑(D),以及2,4-二氟苯(B)和4,6-二氟苯并咪唑(E)的相互配对进行了研究。分析了C-H…F取代后修饰碱基对几何结构发生的变化,精确计算了碱基对的相互作用能,并揭示了C-H…F弱相互作用的本质。

This paper adopts MP2 （MФller-Plesset Perturbation Theory） quantum chemical method to research two modified base pairs in RNA. One is 2.4-difluorobenzene （B） and 4-fluorobenzimidazde （D） ; another is 2,4-difluorobenzene （B） and 4,6-difluorobenzimidazde （E）. The changes of molecular structures in modified base pairs, which were substituted with C-H…F, were compared with natural GU Wob- ble base pair in RNA. Interaction energies of modified base pairs are calculated accurately, and finally the nature of C-H…F interaction is revealed.