DFT description of the magnetic structure of polynuclear transition-metal clusters

被引：61

作者：

Bencini, A ^{[1
]}

Totti, F ^{[1
]}

机构：

[1] Polo Sci Univ Firenze, Dipartimento Chim, Florence, Italy

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2005年 / 101卷 / 06期

关键词：

density functional calculations; magnetic properties; trinuclear complexes; tetranuclear complexes;

D O I：

10.1002/qua.20342

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：

Broken symmetry B3LYP-DFT calculations on three- and four-spin systems, namely the complexes [{Cu(bpca)(2)(H2O)(2)}{Cu(NO3)(2)}(2)], (bpca = Bis(2-pyridylcarbonyl)amine), 1, and [Cu(DBSQ)(C2H5O)](2), (DBSQ = 3,5-di-tert-butyl-semiquinonato), 2, have been performed. A procedure to compute the exchange coupling constants through the use of a complete set of broken symmetry determinants is suggested. (C) 2004 Wiley Periodicals, Inc.

引用

页码：819 / 825

页数：7

共 31 条

[1] On the calculation and modeling of magnetic exchange interactions in weakly bonded systems:: The case of the ferromagnetic copper(II) μ2-azido bridged complexes [J].

Adamo, C ;

Barone, V ;

Bencini, A ;

Totti, F ;

Ciofini, I .

INORGANIC CHEMISTRY, 1999, 38 (09) :1996-2004

[2]

ARMSTRONG WH, 2000, AM CHEM SOC M

[3] Single-molecule magnets:: Jahn-Teller isomerism and the origin of two magnetization relaxation processes in Mn12 complexes [J].

Aubin, SMJ ;

Sun, ZM ;

Eppley, HJ ;

Rumberger, EM ;

Guzei, IA ;

Folting, K ;

Gantzel, PK ;

Rheingold, AL ;

Christou, G ;

Hendrickson, DN .

INORGANIC CHEMISTRY, 2001, 40 (09) :2127-2146

[4]

BARONE V, 1999, RECENT ADV DENSITY 3

[5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[6] Crystal and molecular structure and magnetic exchange properties of bis(di-μ-ethoxo-bis(3,5-di-tert-butylsemiquinonato)dicopper(II)) complex.: A synergy between DFT and experimental magnetochemistry [J].

Bencini, A ;

Dei, A ;

Sangregorio, C ;

Totti, F ;

Vaz, MGF .

INORGANIC CHEMISTRY, 2003, 42 (24) :8065-8071

[7] Charge distribution in bis-dioxolene radical metal complexes.: Synthesis and DFT characterization of dinuclear Co(III) and Cr(III) complexes with a mixed-valent, S=1/2 semiquinone-catecholate ligand [J].

Bencini, A ;

Daul, CA ;

Dei, A ;

Mariotti, F ;

Lee, H ;

Shultz, DA ;

Sorace, L .

INORGANIC CHEMISTRY, 2001, 40 (07) :1582-1590

[8] Density functional calculations of magnetic exchange interactions in polynuclear transition metal complexes [J].

Bencini, A ;

Totti, F ;

Daul, CA ;

Doclo, K ;

Fantucci, P ;

Barone, V .

INORGANIC CHEMISTRY, 1997, 36 (22) :5022-5030

[9]

BENCINI A, UNPUB

[10]

CARLUCCI L, UNPUB

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