Exchange coupling in polynuclear nickel(II) complexes with pivalate and hexafluoroacetylacetonate ligands: a quantum chemical analysis

被引：0

作者：

Petrova, M. M. ^{[1
]}

Zueva, E. M. ^{[1
]}

Fursova, E. Yu. ^{[2
]}

机构：

[1] Kazan State Technol Univ, Kazan 420015, Russia

[2] Russian Acad Sci, Siberian Branch, Int Tomog Ctr, Novosibirsk 630090, Russia

来源：

RUSSIAN CHEMICAL BULLETIN | 2011年 / 60卷 / 12期

关键词：

nickel(II) complexes; quantum chemical calculations; density functional theory; B3LYP functional; exchange coupling; broken symmetry method; TRANSITION-METAL-COMPLEXES; GAUSSIAN-BASIS SETS; THEORETICAL EVIDENCE; BINUCLEAR COMPLEXES; ATOMS LI; CONSTANTS; CU(II); CORE; KR;

D O I：

10.1007/s11172-011-0379-1

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The electronic structures of polynuclear different-ligand nickel(ii) complexes [K(2)Ni(6)Piv(7)(hfac)(3)(OH)(4)(HPiv)(2)(Me2CO)(2)], [Ni(6)Piv(4)(hfac)(4)(OH)(4)(Me2CO)(4)], and [Ni(8)Piv(10)(hfac)(2)(OH)(2)(MeO)(2)(MeOH)(2)(HPiv)(2)] were studied within the framework of the DFT approach. For each complex, the isotropic exchange parameters for all pairs of paramagnetic centers were calculated. Based on the results obtained, models for Heisenberg-Dirac-van Vleck exchange interaction (with minimal number of parameters) were proposed, which can be used to describe the magnetic properties of the compounds under study.

引用

页码：2443 / 2450

页数：8

共 37 条

[1] A mixed-valence polyoxovanadate(III,IV) cluster with a calixarene cap exhibiting ferromagnetic V(III)-V(IV) interactions [J].