Structure and stability of neutral cyanide complexes of copper and zinc

被引：8

作者：

Barrientos, Carmen ^{[1
]}

Redondo, Pilar ^{[1
]}

Rayon, Victor M. ^{[1
]}

Largo, Antonio ^{[1
]}

机构：

[1] Univ Valladolid, Fac Ciencias, Dept Quim Fis & Quim Inorgan, E-47005 Valladolid, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 504卷 / 4-6期

关键词：

TRANSITION-METAL CYANIDES; PURE ROTATIONAL SPECTRUM; LYING ELECTRONIC STATES; MOLECULAR-STRUCTURE; CORRELATION-ENERGY; ROW ATOMS; BASIS-SET; ISOMERIZATION; FENC; SPECTROSCOPY;

D O I：

10.1016/j.cplett.2011.01.073

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

A theoretical study of neutral Zn[CN](n) and Cu[CN](n) complexes has been carried out, as representative examples of cyanide complexes of late transition metals. Both complexes prefer the cyanide arrangement over the isocyanide form, in agreement with the experimental evidence for the monocyanide compounds. The successive complexation energies suggest that the preferred complex in the case of copper is the monocyanide, CuCN, whereas for zinc the most favourable complex seems to be Zn(CN)(2). Both Zn and Cu have preference for low coordination numbers, since mixed complexes with cyanide and cyanogen ligands are preferred over homoleptic M(CN)(n) complexes for n > 2. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：125 / 129

页数：5

共 25 条

[1]

CORRELATION-ENERGY OF AN INHOMOGENEOUS ELECTRON-GAS - A COORDINATE-SPACE MODEL [J].