Ab Initio study of the interaction of guanine and adenine with various mono- and bivalent metal cations (Li+, Na+, K+, Rb+, Cs+; Cu+, Ag+, Au+; Mg2+, Ca2+, Sr2+, Ba2+; Zn2+, Cd2+, and Hg2+)

被引：211

作者：

Burda, JV ^{[1
]}

Sponer, J ^{[1
]}

Hobza, P ^{[1
]}

机构：

[1] ACAD SCI CZECH REPUBL,J HEYROVSKY INST PHYS CHEM,CR-18223 PRAGUE 8,CZECH REPUBLIC

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 17期

关键词：

D O I：

10.1021/jp952941h

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The interaction of guanine and adenine with ions of groups Ia, Ib, IIa, and IIb were studied at the Hartree-Fock and second-order Moller-Plesset levels employing all-electron (AE) and pseudopotential treatments. Christiansen's average relativistic effective pseudopotentials (AREP) were used for all the ions with the exception of Li+. AE and AREP treatments were tested for the Na+, K+, Mg2+, and Ca2+ complexes; very good agreement between the results suggests that pseudopotentials can be used with confidence also for other cations. Intermolecular X-N7 distances for complexes containing adenine are shorter than those for complexes containing guanine. The stabilization energies for guanine ... X complexes are larger than those of adenine ... X complexes. Relativistic effects are most pronounced for Au+ and Hg2+ ions.

引用

页码：7250 / 7255

页数：6