Quantum-chemical study of spin crossover in cobalt complexes with an o-benzoquinone ligand
- 作者: Starikov A.1,2, Starikova A.1, Minkin V.1,2
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隶属关系:
- Institute of Physical and Organic Chemistry
- Southern Scientific Center
- 期: 卷 467, 编号 1 (2016)
- 页面: 83-87
- 栏目: Chemistry
- URL: https://journals.rcsi.science/0012-5008/article/view/153605
- DOI: https://doi.org/10.1134/S0012500816030113
- ID: 153605
如何引用文章
详细
Quantum-chemical modeling of cationic cobalt complexes based on o-benzoquinone and a di-tert-butyl derivative of 2,11-diaza[3.3](2,6)pyridinophane was performed by the density functional theory method in the TPSSh/6-311++G(d,p) approximation. The ground states of the studied compounds are lowspin structures consisting of the divalent metal cation and a redox-active ligand in the semiquinone form. The calculations predict incomplete transition of these complexes to the high-spin state, which is consistent with the results of magnetochemical measurements.
作者简介
A. Starikov
Institute of Physical and Organic Chemistry; Southern Scientific Center
编辑信件的主要联系方式.
Email: andr@ipoc.sfedu.ru
俄罗斯联邦, pr. Stachki 194/2, Rostov-on-Don, 344090; pr. Chekhova 41, Rostov-on-Don, 344006
A. Starikova
Institute of Physical and Organic Chemistry
Email: andr@ipoc.sfedu.ru
俄罗斯联邦, pr. Stachki 194/2, Rostov-on-Don, 344090
V. Minkin
Institute of Physical and Organic Chemistry; Southern Scientific Center
Email: andr@ipoc.sfedu.ru
俄罗斯联邦, pr. Stachki 194/2, Rostov-on-Don, 344090; pr. Chekhova 41, Rostov-on-Don, 344006