Quantum chemical study of binuclear adducts of cobalt azomethine complexes with pyrene-4,5,9,10-tetraimine

被引：8
|
作者：
Minkin, V. I. [1 ,2 ]
Starikova, A. A. [1 ]
Starikov, A. G. [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 Ul Chekhova, Rostov Na Donu 344006, Russia
来源：
RUSSIAN CHEMICAL BULLETIN | 2017年 / 66卷 / 09期
基金：
俄罗斯科学基金会;
关键词：
redox isomerism; cobalt bischelates; pyrene-4,5,9,10-tetraimine; magnetic properties; quantum chemical calculations; density functional theory; INTRAMOLECULAR ELECTRON-TRANSFER; VALENCE TAUTOMERIC ADDUCTS; THERMODYNAMIC PROPERTIES; COMPUTATIONAL DESIGN; X-RAY; INTERCONVERSION; ISOMERISM; ESR;
D O I：
10.1007/s11172-017-1922-5
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A computer simulation of 2 : 1 adducts of cobalt azomethine complexes with pyrene-4,5,9,10-tetraimine was carried out within the framework of the density functional theory (DFT B3LYP*/6-311++G(d,p)). It was shown that the variation of the substituents at the nitrogen atoms of cobalt bischelates, as well as the annulation of the five-membered ring to the azomethine fragment, considerably affects the relative energies of the isomers with different spin states. Compounds, which can manifest one- and two-step redox-isomeric rearrangements, accompanied by the migration of paramagnetic centers, were revealed.
引用
收藏
页码：1543 / 1549
页数：7
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