ELECTRONIC-STRUCTURE OF PARAMAGNETIC CLUSTERS OF TRANSITION-METAL IONS .2. CRYSTAL AND MOLECULAR-STRUCTURE, SINGLE-CRYSTAL EPR-SPECTRA, AND MAGNETIC-PROPERTIES OF [CO6(MU-3-S)8(PET3)6](PF6)

被引：25

作者：

BENCINI, A ^{[1
]}

GHILARDI, CA ^{[1
]}

ORLANDINI, A ^{[1
]}

MIDOLLINI, S ^{[1
]}

ZANCHINI, C ^{[1
]}

机构：

[1] CNR,IST STUDIO STEREOCHIM & ENERGET COMPOSTI COORDINAZ,I-50127 FLORENCE,ITALY

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1992年 / 114卷 / 25期

关键词：

D O I：

10.1021/ja00051a023

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The X-ray crystal structure of [Co6(mu3-S)8(PEt3)6](PF6) (PEt3 = triethylphosphine) has shown that the crystals are rhombohedric, space group R3BAR, with a = 11.713 (6) angstrom, alpha = 92.15 (4)-degrees, and isomorphous to the homologous iron cluster. The cluster possesses one unpaired electron, and its electronic structure has been investigated through UV-visible electronic absorption spectra, magnetic susceptibility measurements in the temperature range 4.2-300 K, and fluid and frozen solution and single-crystal EPR spectra. The experimental data have been rationalized using semiempirical models (ligand field and extended Huckel) and SCF-Xalpha-SW calculations. A comparison with the EPR spectra of the parent triclinic cluster [Co6-(mu3-S)g(PEt3)6](BPh4) is carried out.

引用

页码：9898 / 9908

页数：11

共 66 条

[21] CEULEMANS A, 1985, INORG CHEM, V24, P1153, DOI 10.1021/ic00202a008
[22] UNUSUAL LIGAND-FIELD EFFECTS IN SQUARE-PLANAR COBALT(II) COMPLEXES OF QUADRIDENTATE SCHIFF-BASES
CEULEMANS, A
DENDOOVEN, M
VANQUICKENBORNE, LG
[J]. INORGANIC CHEMISTRY, 1985, 24 (08) : 1159 - 1165
[23] CEULEMANS A, 1990, J PHYS CHEM-US, V94, P150
[24] NEW TERNARY SULFURATED PHASES OF MOLYBDENUM
CHEVREL, R
SERGENT, M
PRIGENT, J
[J]. JOURNAL OF SOLID STATE CHEMISTRY, 1971, 3 (04) : 515 - &
[25] CHEVREL R, 1981, SUPERCONDUCTOR MATER
[26] CALCULATION OF ONE-ELECTRON PROPERTIES OF LIH FROM X-ALPHA MULTIPLE-SCATTERING WAVE-FUNCTIONS
COOK, M
KARPLUS, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) : 7 - 19
[27] CORFIELD P, 1967, SYSTEM COMPUTING PRO, V6, P197
[28] Dahl J. P., 1984, LOCAL DENSITY APPROX
[29] Deb BM., 1981, FORCE CONCEPT CHEM
[30] DUAL C, 1979, STRUCT BONDING BERLI, V36, P129

← 1 2 3 4 5 6 7 →