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Citation: Yang E, Zhou Li-Xin, Zhang Yong-Fan. Theoretical Study on the Interaction between β-D-ribose(RI) and Bivalent and Monovalent Cations[J]. Acta Physico-Chimica Sinica, ;2002, 18(03): 253-259. doi: 10.3866/PKU.WHXB20020313 shu

Theoretical Study on the Interaction between β-D-ribose(RI) and Bivalent and Monovalent Cations

1.
Department of Chemistry, Fuzhou University, Fuzhou　350002

Received Date: 10 September 2001
Available Online: 15 March 2002

The interactions of βDribose(RI) with metal cations in groups Ia(Li＋、Na＋、K＋、Rb＋、Cs＋)、Ib(Cu＋、Ag＋、Au＋)、Ⅱa (Mg2＋、Ca2＋、Sr2＋、Ba2＋) and Ⅱb (Zn2＋、Cd2＋、Hg2＋ ) were studied at the HartreeFock and MP2 levels employing all electron(AE) and pseudopotential treatments. Relativistic effective core potentials (RECP) were used for all the ions, with the exception of Li＋. AE and RECP treatments were tested for the Na＋、K＋、Cu＋、Mg2＋、Ca2＋ and Zn2＋ complexes; od agreement between the results of AE and RECP suggests that pseudopotentials can be used with confidence also for heavy metal cations. However, in order to ensure the precision of computation,EDEF and EBSSE must be taken into account. The deformation of βDribose caused by bivalent ions are more serious than those caused by monovalent ions. Stabilization energies(ΔE) and interaction Gibbs energies(ΔG) of complexes with bivalent ions are smaller than those with monovalent ions. Therefore, the interaction between bivalent ions and βDribose is stronger than that between monovalent ions and βDribose. And in the same group the stability of complexes decreases with increasing atomic number of the metal ions(except the Au＋RI complex), because ΔE and ΔG added with increasing atomic number of the metal ions.
- Ab Initio;β-D-ribose;Ⅰa、Ⅰb、Ⅱa、Ⅱb metal cation(M＋、M2＋);Interaction;RECP(Relativistic effective core potentials)
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