人工碱基对中氢键作用的密度泛函理论研究  

The Studies on The Hydrogen-bond Interactions in Unnatural Base Pairs by Density Functional Theory

作　　者：刘兰钠 陈宇宇 黄正国 LIU Lan-na;CHEN Yu-yu;HUANG Zheng-guo(Tianjin Key Laboratory of Structure and Performance for Functional Molecules;College of Chemistry,Tianjin Normal University,Tianjin 300387,China)

机构地区：[1]天津市科技局天津市功能分子结构与性能重点实验室,天津300387 [2]天津师范大学化学学院,天津300387

出　　处：《唐山师范学院学报》2023年第3期18-26,共9页Journal of Tangshan Normal University

摘　　要：在DSD-PBEP86/def2-TZVPP水平上研究了人工碱基对的结构、能量、红外光谱特性,并借助原子理论(AIM)、非共价相互作用(NCI)和独立梯度模型(IGM)分析了分子间相互作用的性质。结果表明,在所有碱基对中存在3种不同类型的氢键,氢键的供体类型有氨基、亚氨基,氢键的受体类型为氧原子和氮原子。最强的氢键是碱基对S-B中的N2-H^(S)…O^(B)和dS-B中的N1-H^(dS)…O^(B)。研究发现人工碱基对与自然碱基对的相互作用性质相似。通过能量分析发现人工碱基对的稳定性比自然碱基对的稳定性高。The structure,energy,infrared properties of unnatural base pairs were studied at the DSD-PBEP86/def2-TZVPP level,and the properties of inter-molecular interactions were analyzed using the quantum theory of atoms in molecules(AIM),non-covalent interaction(NCI),and independent gradient model(IGM).Three hydrogen bonds(H-bonds)in each of base pairs were found,the proton donors(H-donor)of H-bonds are amino and imino,and the proton acceptors(H-acceptor)of H-bonds are O and N atoms.The strongest H-bond are the N2-H^(S)…O^(B) H-bond in S-B base pairs and the N1-H^(dS)…O^(B) H-bond in dS-B base pairs.The inter-molecular interaction in unnatural base pairs is similar to those in natural base pairs.Energy analyses shows that the unnatural base pairs are more stable than the natural base pairs,which is a good start for the later studies on the replication and transcription of the genetic information of unnatural bases.

关 键 词：人工碱基对 氢键作用 密度泛函理论 

分 类 号：O641.3[理学—物理化学]