Computational modeling of spin crossover phenomenon in adducts of iron bis-chelates with o-diiminobenzoquinones

被引：7

作者：

Starikova, A. A. ^{[1
]}

Starikov, A. G. ^{[1
,2
]}

Minkin, V. I. ^{[1
,2
]}

机构：

[1] Southern Fed Univ, Inst Phys & Organ Chem, 194-2 Prosp Stachki, Rostov Na Donu 344090, Russia

[2] Russian Acad Sci, Southern Sci Ctr, 41 Prosp Chekhova, Rostov Na Donu 344006, Russia

来源：

RUSSIAN CHEMICAL BULLETIN | 2016年 / 65卷 / 06期

基金：

俄罗斯科学基金会;

关键词：

quantum chemical calculations; spin crossover; iron bis-chelates; redox-active ligands; magnetic properties; density functional theory; LEWIS-BASE ADDUCTS; VALENCE TAUTOMERISM; COMPLEXES; TRANSITION; DESIGN; CO; INTERCONVERSION; PYRIDINE; LIGANDS; STATES;

D O I：

10.1007/s11172-016-1473-1

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A density functional B3LYP*/6-311++G(d,p) quantum chemical study of the interaction of Fe-II complexes with o-diiminobenzoquinones showed that adduct formation is accompanied by oxidation of the metal ion and conversion of the redox-active ligand to the semiquinonate form. Variation of substituents at nitrogen atoms of the bis-chelate and diimine made it possible to reveal the spin-crossover complexes. The nature and strength of the exchange interactions between the unpaired electrons of paramagnetic centers of the adducts studied depend on the spin state of their isomers and on the type of the iron complex.

引用

页码：1464 / 1472

页数：9

共 43 条

[1] On the way to creation of materials for quantum computers [J].