Citation: MOU Yong-Xiao, CAO Jian-Ping, CHEN Yuan-Yuan, WEI Tao, WANG Chao-Jie. Theoretical Calculations of Interaction between Four Deoxyribonucleotides and Hydrated Uranyl Ion in Aqueous Solution[J]. Chinese Journal of Inorganic Chemistry, ;2019, 35(9): 1609-1618. doi: 10.11862/CJIC.2019.197 shu

Theoretical Calculations of Interaction between Four Deoxyribonucleotides and Hydrated Uranyl Ion in Aqueous Solution

School of Pharmaceutical Sciences, Wenzhou Medical University, Wenzhou, Zhejiang 325035, China

Corresponding author: WANG Chao-Jie, chjwang@wmu.edu.cn
Received Date: 26 April 2019
Revised Date: 10 June 2019

Figures(4)

The geometric structures, energetics and electronic structures of[UO₂(dNMP)(H₂O)₃]²⁺ (dNMP=deoxy-nucleotide monophosphate) in aqueous phase have been studied using density functional theory (DFT) method M06-2X with RLC ECP and ECP60MWB-SEG basis sets. Solvent effects of water was simulated by the polarized continuum model. The results showed that the most stable coordination uranyl ions formed by P=O bond of the phosphate group in dNMP, except the dTMP coordination ion. The bond lengths of U=O in four coordination uranyl ions were almost the same, but the coordination bond lengths were significantly different. The deoxyadenosine monophosphate (dAMP) coordination ion had the maximum binding energy among all the coordination ions, however, the coordinated dAMP possessed the smallest deformation energy. Concerning the differences in the calculation results of the two basis sets, the U=O bond lengths calculated by the ECP60MWB-SEG basis set were slightly longer than those obtained by the RLC ECP basis set, while the lengths of the coordination bonds showed opposite tendency. Additionally, the binding energy values calculated at the ECP60MWB-SEG basis set level were more negative than the RLC ECP basis set. The stretching vibrational frequencies of the U=O and P=O bonds exhibited a general red-shift, and the stretching vibrational frequencies of dAMP coordination ion decreased significantly. The topological analysis of electron density indicated that the coordination bond showed ionic character. It revealed that the charge transfer was from ligands to uranyl ion during the coordination process, and the maximum number of charge transferred by ligands in the dAMP coordination ion. Moreover, the molecular orbital composition demonstrated that the high-lying occupied molecular orbitals were actually contributed by π orbital of dNMP ligands, while the 5f atomic orbitals of uranium center mainly contributed to the low-lying unoccupied molecular orbitals. The frontier orbitals energy gap of deoxyguanosine monophosphate (dGMP) coordination ion was much smaller than any other coordination ions.
- uranyl ion,
- deoxynucleotide monophosphate,
- density functional theory,
- binding energies,
- electronic structures
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