X-ray and electronic structure of tris(benzoylacetonato-κ2O,O′)iron(III)

被引：6

作者：

Conradie, Marrigje M. ^{[1
]}

van Rooyen, Petrus H. ^{[2
]}

Conradie, Jeanet ^{[1
]}

机构：

[1] Univ Free State, Dept Chem, POB 339, ZA-9300 Bloemfontein, South Africa

[2] Univ Pretoria, Dept Chem, Private Bag X20, ZA-0028 Hatfield, South Africa

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2016年 / 1123卷

基金：

新加坡国家研究基金会;

关键词：

Iron(III); beta-Diketone; Structure; DFT; CROSS-COUPLING REACTIONS; DENSITY-FUNCTIONAL CALCULATIONS; CRYSTAL-STRUCTURE; MOLECULAR-STRUCTURE; METAL-COMPLEXES; IRON COMPLEXES; BETA-DIKETONES; STATE; COORDINATION; PERFORMANCE;

D O I：

10.1016/j.molstruc.2016.06.027

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：

Solid state crystal data of d(5) tris(benzoylacetonato-kappa O-2,O')iron(III), [Fe(ba)(3)], are presented. The mer isomer crystallized in the solid state. Density functional theory calculations show that both fac and mer isomers of [Fe(ba)(3)] can exist. Both fac and mer [Fe(ba)3] are high spin d5 complexes with the same ordering of the d-based molecular orbitals in order of increasing orbital energy, namely d(xy) < d(yz) approximate to d(xz) < d(z2) approximate to d(x2-y2). (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：199 / 205

页数：7

共 91 条

[1] STUDIES OF TETRAVALENT ACETYLACETONATO COMPLEXES .1. COORDINATION AND PROPERTIES IN SOLID-STATE [J].