Computational (DFT and TD DFT) study of the electron structure of the tautomers/conformers of uridine and deoxyuridine and the processes of intramolecular proton transfers
Computational (DFT and TD DFT) study of the electron structure of the tautomers/conformers of uridine and deoxyuridine and the processes of intramolecular proton transfers
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DOI：
10.1007/s00894-009-0593-z
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发表时间：
2010-04-01
影响因子：
2.2
通讯作者：
Delchev, Vassil B.
中科院分区：
文献类型：
--
作者：
Delchev, Vassil B.
在B3 LYP和TD B3 LYP水平上，采用6-31+G（d）基函数，对六种尿苷和六种脱氧尿苷异构体进行了理论研究.为了澄清一些已知的实验数据，研究了异构体的稳定性和激发态。已经确定，尿苷中的氧代尿嘧啶环的旋转在能量上更可能发生在激发态而不是基态，由亮（1）π π * 态和暗电荷转移（1）n π * 态驱动。发现热分子内质子转移过程具有很高的能垒（在S-O上）。
Six uridine and six deoxyuridine isomers were studied at the B3LYP and TD B3LYP theoretical level and 6-31+G(d) basis function. The stability and the excited states of the isomers were studied in order to clarify some known experimental data. It was established that the rotation of the oxo uracil ring in uridine is energetically more likely to occur in the excited state than in the ground state, driven by the bright (1)pi pi* state and the dark charge transfer (1)n pi* state. Very high energy barriers (on the S-o) were found for thermal intramolecular proton transfer processes.