摘要
运用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)研究尿嘧啶核苷类似物的结构和光学性质,结果表明尿嘧啶核苷类似物保留了天然尿嘧啶碱基的氢键面,与腺嘌呤配对形成稳定的Watson-Crick (WC)碱基对.尿嘧啶核苷类似物在水溶液中的吸收和发射波长理论值与实验值相吻合.rU1和rU2结构相似,但发射波长差别大;rU3比rU4具有更高的共轭性,但两者吸收波长相近.吸收和发射波长的变化规律与基态和激发态的Egap及溶剂化作用相关.
The structural and optical properties of uracil nucleoside analogues(rU1, rU2, rU3,and rU4) are investigated using DFT and TD-DFT methods. The results show that the uracil nucleoside analogues retain the Watson-Crick(WC) hydrogen bonding faces of nature uracil and can pair with adenine to form stable WC base pairs. The calculated absorption and emission wavelengths of the uracil nucleoside analogues are in good agreement with the experimental data. rU1 and rU2 with similar rigid structure have larger difference in emission wavelength;rU3 has higher conjugation than rU4, but they have similar absorption wavelength. The change rule of absorption and emission wavelength maybe related to the HOMO-LUMO energy difference of ground state and excited state and the effect of solvation.
作者
刘红霞
葛成艳
LIU Hong-xia;GE Cheng-yan(School of Chemistry and Chemical Enginering,Yancheng Institute of Technology,Yancheng 224003,China)
出处
《分子科学学报》
CAS
北大核心
2020年第4期283-288,I0002,共7页
Journal of Molecular Science
基金
国家自然科学基金资助项目(21607122)。