TY - JOUR

T1 - Quantum chemical study of structure of ionic complexes of I and II groups metals with xenon or krypton

AU - Semenov, S. G.

AU - Shakhova, V. M.

AU - Makarova, M. V.

PY - 2015/4

Y1 - 2015/4

N2 - Point symmetry groups and equilibrium structure parameters of the following complexes of gold, silver, copper, mercury, cadmium, zinc, and barium with xenon and krypton have been determined using (U)PBE0/SDD and (U)MP2/SDD quantum chemical methods: MtNg (2) (+) (D (ah) , C (2v) ); AuNg (3) (2+) , AgNg (3) (2+) , and CuNg (3) (2+) (C (2v) ); HgNg (3) (2+) , CdNg (3) (2+) , ZnNg (3) (2+) , and BaNg (3) (2+) (D (3h) ); AuNg (4) (2+) and AgNg (4) (2+) (D (4h) ); CuNg (4) (2+) (D (2d) , flattened out tetrahedron); HgNg (4) (2+) , CdNg (4) (2+) , ZnNg (4) (2+) , BaNg (4) (2+) , and MtNg (4) (2+) (T (d) ). The computed free energies of decomposition into the single-charged MtNg (2) (+) and Ng (2) (+) cations show metastability of the twice-charged complexes of Au(II), Ag(II), Cu(II), Hg(II), Cd(II), and Zn(II) with four atoms of xenon or krypton.

AB - Point symmetry groups and equilibrium structure parameters of the following complexes of gold, silver, copper, mercury, cadmium, zinc, and barium with xenon and krypton have been determined using (U)PBE0/SDD and (U)MP2/SDD quantum chemical methods: MtNg (2) (+) (D (ah) , C (2v) ); AuNg (3) (2+) , AgNg (3) (2+) , and CuNg (3) (2+) (C (2v) ); HgNg (3) (2+) , CdNg (3) (2+) , ZnNg (3) (2+) , and BaNg (3) (2+) (D (3h) ); AuNg (4) (2+) and AgNg (4) (2+) (D (4h) ); CuNg (4) (2+) (D (2d) , flattened out tetrahedron); HgNg (4) (2+) , CdNg (4) (2+) , ZnNg (4) (2+) , BaNg (4) (2+) , and MtNg (4) (2+) (T (d) ). The computed free energies of decomposition into the single-charged MtNg (2) (+) and Ng (2) (+) cations show metastability of the twice-charged complexes of Au(II), Ag(II), Cu(II), Hg(II), Cd(II), and Zn(II) with four atoms of xenon or krypton.

KW - noble gas

KW - metal complex

KW - Au(II)

KW - Ag(II)

KW - Cu(II)

KW - Hg

KW - Cd

KW - Zn

KW - Ba

KW - Kr

KW - Xe

KW - molecular structure

KW - metastability

KW - quantum chemical simulation

KW - pseudo potential

KW - MOLECULES

KW - STABILITY

U2 - 10.1134/S1070363215040039

DO - 10.1134/S1070363215040039

M3 - статья

VL - 85

SP - 790

EP - 795

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 4

ER -