A Simple Approach for Predicting the Spin State of Homoleptic Fe(II) Tris-diimine Complexes

被引：90

作者：

Phan, Hoa ^{[1
,4
]}

Hrudka, Jeremy J. ^{[1
]}

Igimbayeva, Dilyara ^{[2
]}

Daku, Latevi M. Lawson ^{[3
]}

Shatruk, Michael ^{[1
]}

机构：

[1] Florida State Univ, Dept Chem & Biochem, 95 Chieftan Way, Tallahassee, FL 32306 USA

[2] LN Gumilyov Eurasian Natl Univ, Dept Chem, 5 Munaitpasov St, Astana 010008, Kazakhstan

[3] Univ Geneva, Dept Phys Chem, 30 Quai Ernest Ansermet, CH-1211 Geneva 4, Switzerland

[4] Natl Univ Singapore, Dept Chem, 3 Sci Dr 3, Singapore 117543, Singapore

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2017年 / 139卷 / 18期

基金：

美国国家科学基金会;

关键词：

IRON(II) COMPLEXES; CRYSTAL-STRUCTURE; COORDINATION-COMPLEXES; CROSSOVER BEHAVIOR; STRUCTURAL ASPECTS; METAL-COMPLEXES; II COMPLEXES; ENERGETICS; LIGAND; ANION;

D O I：

10.1021/jacs.7b02098

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We propose a simple method for predicting the spin state of homoleptic complexes of the Fe(II) d(6) ion with chelating diimine ligands. The approach is based on the analysis of a single metric parameter within a free (non-coordinated) ligand: the interatomic separation between the N-donor metal-binding sites. An extensive analysis of existing complexes allows the determination of critical N center dot center dot center dot N distances that dictate the regions of stability for the high-spin and low spin complexes, as well as the intermediate range in which the magnetic bistability (spin crossover) can be observed. The prediction has been tested on several complexes that demonstrate the validity of our method.

引用

页码：6437 / 6447

页数：11

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