Quantum Chemical Study of Spin Transitions in Bimetallic Complexes Fe-M (M=Co, Ni, Cu, Zn) with 1,10-Phenanthroline Linker

 
PIIS086956520003133-9-1
DOI10.31857/S086956520003133-9
Publication type Article
Status Published
Authors
Affiliation: Southern Federal University
Address: Russian Federation,
Affiliation: Southern Federal University
Address: Russian Federation
Journal nameDoklady Akademii nauk
EditionVolume 482 Issue 1
Pages42-45
Abstract

Theoretical study (DFT UB3LYP*/6-311++G(d,p)) of the structure, energy and magnetic properties of the electromeric forms of binuclear Fe–M (M= Co, Ni, Cu, Zn) complexes comprising linker on the basis of 1,10-phenanthroline was performed. The investigation of the spin-state-switching mechanisms has shown that all the considered compounds are capable to undergo spin-crossover at iron ion. In solutions of the complexes with Co and Ni bis-chelates there is a possibility of the occurrence of a competitive process accompanied by changing the magnetic characteristics – configurational isomerism.

Keywords
Received04.11.2018
Publication date04.11.2018
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1. Spin-Crossover Materials: Properties and Applications, Ed. Halcrow M. A., John Wiley and Sons, Chichester, 2013, 564 pp.

2. Baker W.A. Jr., Bobonich H.M. // Inorg. Chem. 1964. V. 3. № 8. P. 1184–1188.

3. Konig E., Madeja K. // Inorg. Chem. 1967. V. 6. № 1. P. 48–55.

4. Halcrow M. A. // Polyhedron. 2007. V. 26. № 14. P. 3523–3576.

5. Nihei M., Suzuki Y., Kimura N., Kera Y., Oshio H. // Chem. Eur. J. 2013. V. 19. P. 6946–6949.

6. Starikova A. A., Minyaev R. M., Starikov A. G., Minkin V. I. // DAN. 2015. T. 460. № 1. C. 47-51.

7. Starikova A. A., Steglenko D. V., Starikov A. G., Minkin V. I. // DAN. 2016. T. 468. № 6. S. 166-170.

8. Willis J. B., Mellor D. P. // J. Am. Chem. Soc. 1947. V. 69. № 6. P. 1237–1240.

9. Minkin V. I., Nivorozhkin L. E., Korobov M. S. // Usp. khimii. 1994. T. 63. № 4. S. 303–326.

10. Frisch M.J., Trucks G.W., Schlegel H.B., et al. Gaussian-09. Revision E. 01. Wallingford: Gaussian, 2013.

11. V. I. Minkin, A. G. Starikov, A. A. Starikova // Pure Appl. Chem. 2017. V. 89. № 8. P. 985–1005.

12. Starikova A. A., Minyaev R. M., Starikov A. G., Minkin V. I. // Eur. J. Inorg. Chem. 2013. № 24. R. 4203–4219.

13. Noodleman L. // J. Chem. Phys. 1981. V. 74. № 10. P. 5737–5743.

14. Shoji M., Koizumi K., Kitagawa Y., Kawakami T., Yamanaka S., Okumura M., Yamaguchi K. // Chem. Phys. Lett. 2006. V. 432. № 1. P. 343–347.

15. Lee S. J., Lee S. S., Lah M. S., Hong J.-M., Jung J. H. // Chem. Commun. 2006. № 43. P. 4539–4541.

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