Magnetic exchange coupling in transition metal complexes with bidentate bridging ligands: a quantum chemical study

被引：7

作者：

Korchagin, D. V. ^{[1
]}

Utenyshev, A. N. ^{[1
]}

Bozhenko, K. V. ^{[1
]}

Sanina, N. A. ^{[1
]}

Aldoshin, S. M. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Problems Chem Phys, Chernogolovka 142432, Moscow Region, Russia

来源：

RUSSIAN CHEMICAL BULLETIN | 2011年 / 60卷 / 06期

关键词：

bifunctional materials; oxalate; oxamide; hydroxamate; dithiooxamide; photochromic compounds; ferromagnetics; bimetallic networks; exchange coupling constants; spin density; density functional theory; B3LYP/TZV approximation; CRYSTAL-STRUCTURES; OXALATE; BIS(ETHYLENEDITHIO)TETRATHIAFULVALENE;

D O I：

10.1007/s11172-011-0164-1

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The exchange coupling constants (J) were calculated and the spin density distributions were analyzed in the B3LYP/TZV approximation for the complex anions [L2M(1)(LM)-L-III(2)L-II(2)] (n-), where L is ligand (L is oxalate, oxamide, dithiooxamide, hydroxamate) and M(1) and M(2) are atoms of the tri- and divalent 3d-transition metals, respectively, and n- is the charge of the anion. The largest J values were found for the complexes formed by the Cr-III-Ni-II and Cr-III-Co-II pairs with the dithiooxamide ligands. Differences between the calculated and experimental J values are at most a few cm(-1).

引用

页码：1040 / 1044

页数：5

共 22 条

[1] Specific spectral properties of a photochromic ferromagnetic (C25H23N3O3Cl) CrMn(C2O4)3•H2O [J].

Aldoshin, S. M. ;

Sanina, N. A. ;

Nadtochenko, V. A. ;

Yur'eva, E. A. ;

Minkin, V. I. ;

Voloshin, N. A. ;

Ikorskii, V. N. ;

Ovcharenko, V. I. .

RUSSIAN CHEMICAL BULLETIN, 2007, 56 (06) :1095-1102

[2] Molecular photochromic ferromagnetic based on the layered polymeric tris-oxalate of Cr(III), Mn(II) and 1-[(1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-indoline]-8-yl)methyl]pyridinium [J].

Aldoshin, S. M. ;

Sanina, N. A. ;

Minkin, V. I. ;

Voloshin, N. A. ;

Ikorskii, V. N. ;

Ovcharenko, V. I. ;

Smirnov, V. A. ;

Nagaeva, N. K. .

JOURNAL OF MOLECULAR STRUCTURE, 2007, 826 (2-3) :69-74

[3] Heading to photoswitchable magnets [J].

Aldoshin, S. M. .

RUSSIAN CHEMICAL BULLETIN, 2008, 57 (04) :718-735

[4]

Aldoshin S. M., 2010, 7 MEZHD SEM FIZ MOD, P9

[5] Syntheses, crystal structures, and magnetic properties of the oxalato-bridged mixed-valence complexes [FeII(bpm)3]2[FeIII2(ox)5]•8H2O and FeII(bpm)3Na(H2O)2Fe(ox)3•4H2O (bpm=2,2′-bipyrimidine) [J].

Armentano, D ;

De Munno, G ;

Faus, J ;

Lloret, F ;

Julve, M .

INORGANIC CHEMISTRY, 2001, 40 (04) :655-660

[6] X-ALPHA-SW CALCULATIONS OF THE ELECTRONIC-STRUCTURE AND MAGNETIC-PROPERTIES OF WEAKLY COUPLED TRANSITION-METAL CLUSTERS - THE [CU2CL6]2- DIMERS [J].

BENCINI, A ;

GATTESCHI, D .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (19) :5763-5771

[7]

Bozhenko K. V., 2010, SISTEMY UPRAVLENIYA, V39, P292

[8]

Frisch M., 2004, GAUSSIAN 03 REVISION, DOI DOI 10.1016/J.MOLSTRUC.2017.03.014

[9]

GINSBERG AP, 1980, J AM CHEM SOC, V102, P111, DOI 10.1021/ja00521a020

[10]

Korchagin D. V., 2010, 21 SIMP SOVR KHIM FI, P184

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