Email this article Computational modeling of LD LISC and LIESST rearrangements of a Fe(II) complex with phenanthroline modified by photochromic chromene
- Authors: Starikova A.A.1, Steglenko D.V.1, Starikov A.G.1,2, Minkin V.I.1,2
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Affiliations:
- Institute of Physical and Organic Chemistry
- Southern Scientific Center
- Issue: Vol 468, No 1 (2016)
- Pages: 152-155
- Section: Chemistry
- URL: https://journals.rcsi.science/0012-5008/article/view/153671
- DOI: https://doi.org/10.1134/S0012500816050037
- ID: 153671
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Abstract
Quantum-chemical study (B3LYP*/6-311++G(d,p)) has shown that the Fe(II) complex containing the phenanthroline ligand with annelated chromene and dihydrobis(pyrazol-1-yl)borate anions is able to exhibit thermally induced spin crossover. The calculations predict that the magnetic properties of this compound can be controlled by irradiation (LIESST and LD LISC effects).
About the authors
A. A. Starikova
Institute of Physical and Organic Chemistry
Author for correspondence.
Email: andr@ipoc.sfedu.ru
Russian Federation, pr. Stachki 194/2, Rostov-on-Don, 344090
D. V. Steglenko
Institute of Physical and Organic Chemistry
Email: andr@ipoc.sfedu.ru
Russian Federation, pr. Stachki 194/2, Rostov-on-Don, 344090
A. G. Starikov
Institute of Physical and Organic Chemistry; Southern Scientific Center
Email: andr@ipoc.sfedu.ru
Russian Federation, pr. Stachki 194/2, Rostov-on-Don, 344090; pr. Chekhova 41, Rostov-on-Don, 344006
V. I. Minkin
Institute of Physical and Organic Chemistry; Southern Scientific Center
Email: andr@ipoc.sfedu.ru
Russian Federation, pr. Stachki 194/2, Rostov-on-Don, 344090; pr. Chekhova 41, Rostov-on-Don, 344006
