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author:

Yang, E. (Yang, E..) [1] | Zhou, L.-X. (Zhou, L.-X..) [2] | Zhang, Y.-F. (Zhang, Y.-F..) [3] (Scholars:章永凡)

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Scopus CSCD

Abstract:

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; good 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(Δ E) and interaction Gibbs energies(Δ G) 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 Δ E and Δ G added with increasing atomic number of the metal ions.

Keyword:

β-D-ribose; Ab Initio; Ia,Ib,IIa,IIb metal cation(M+,M2+); Interaction; RECP(Relativistic effective core potentials)

Community:

  • [ 1 ] [Yang, E.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
  • [ 2 ] [Zhou, L.-X.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
  • [ 3 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China

Reprint 's Address:

  • 周立新

    [Zhou, L.-X.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China

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Source :

Acta Physico - Chimica Sinica

ISSN: 1000-6818

CN: 11-1892/O6

Year: 2002

Issue: 3

Volume: 18

Page: 253-259

0 . 3 6 1

JCR@2002

1 0 . 8 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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