Synthesis, Crystal Structure and Bond Situation of [Co7Se7Cp3(CO)4] (Cp = Cyclopentadienyl)

被引：0
作者：
Koenig, Sven [2 ]
Fenske, Dieter [1 ,2 ]
Weigend, Florian [1 ]
机构：
[1] Forschungszentrum Karlsruhe, Inst Nanotechnol, D-76021 Karlsruhe, Germany
[2] Univ Karlsruhe, Inst Anorgan Chem, D-76128 Karlsruhe, Germany
来源：
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE | 2009年 / 635卷 / 13-14期
关键词：
Cluster compounds; Cobalt; Density functional calculations; Localized orbitals; Cyclopentadienyl ligands; X-RAY-STRUCTURE; TRANSITION-METAL-COMPLEXES; CLUSTER COMPOUNDS; MOLECULAR ORBITALS; NICKEL-CLUSTERS; WAVE-FUNCTIONS; BASIS-SETS; COBALT; LIGANDS; CARBONYL;
D O I：
10.1002/zaac.200900134
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The reaction of Se(SiMe3)(2) with [CpCo(CO)(2)] (Cp = cyclopentadienyl) led to the formation of the new chalkogenido-bridged cobalt cluster compound [Co7Se7Cp3(Co)(4)] (1). The compound crystallizes as dark violet needles that are suitable for X-ray structural analysis. Space group P2(1)/n, monoclinic, Z = 4; lattice dimensions /angstrom: a = 10.321(2), b = 15.860(3), c = 18.436(4); beta = 100.57(3)degrees; V = 2966.7(10) angstrom(3); R-1 = 0.0411. The molecular structure of the compound features a distorted hexagonal prism. The bond situation was investigated by density functional calculations and subsequent transformation to localized molecular orbitals.
引用
收藏
页码：2288 / 2293
页数：6
相关论文
共 65 条
[1]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[2]   CONSTRUCTION OF SOME MOLECULAR ORBITALS TO BE APPROXIMATELY INVARIANT FOR CHANGES FROM ONE MOLECULE TO ANOTHER [J].
BOYS, SF .
REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :296-299
[3]  
BRANDENBURG K, 2004, DIAMOND VERSION 3
[4]  
BRAUER G, 1975, HDB PRAPARATIVEN ANO, V1, P415
[5]  
Brunner H, 2000, CHEM-EUR J, V6, P493, DOI 10.1002/(SICI)1521-3765(20000204)6:3<493::AID-CHEM493>3.0.CO
[6]  
2-E
[7]  
BURGER H, 1968, SPECTROCHIM ACTA A, V24
[8]   SYNTHESIS AND X-RAY STRUCTURE OF COBALT SULFUR CLUSTERS CONTAINING IODIDES AS BRIDGING AND TERMINAL LIGANDS [J].
CECCONI, F ;
GHILARDI, CA ;
MIDOLLINI, S ;
ORLANDINI, A .
INORGANICA CHIMICA ACTA, 1991, 184 (02) :141-145
[9]   NEW SULFUR-BRIDGED AND SELENIUM-BRIDGED COPPER CLUSTERS - AB-INITIO CALCULATIONS ON [CU2NSEN(PH3)(M)] CLUSTERS [J].
DEHNEN, S ;
SCHAFER, A ;
FENSKE, D ;
AHLRICHS, R .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1994, 33 (07) :746-749
[10]  
DEHNEN S, 1994, ANGEW CHEM, V106
1234567