Modeling of Spin Crossover in Linear Trinuclear Complexes: Effects of External Pressure
Закрыть
Conţinutul numărului revistei
Articolul precedent
Articolul urmator
198 0
SM ISO690:2012
OSTROVSKY, Sergei M., KLOKISHNER, Sophia I.. Modeling of Spin Crossover in Linear Trinuclear Complexes: Effects of External Pressure. In: Journal of Physical Chemistry A, 2022, nr. 44(126), pp. 8348-8357. ISSN 1089-5639. DOI: https://doi.org/10.1021/acs.jpca.2c04820
EXPORT metadate:
Google Scholar
Crossref
CERIF

DataCite
Dublin Core
Journal of Physical Chemistry A
Numărul 44(126) / 2022 / ISSN 1089-5639 /ISSNe 1520-5215

Modeling of Spin Crossover in Linear Trinuclear Complexes: Effects of External Pressure

DOI:https://doi.org/10.1021/acs.jpca.2c04820

Pag. 8348-8357

Ostrovsky Sergei M., Klokishner Sophia I.
 
Institute of Applied Physics
 
 
Disponibil în IBN: 23 noiembrie 2022


Rezumat

In the present study, a model is suggested to explain the course of spin transformation in crystals containing linear trinuclear iron(II) clusters as structural units. The energy spectrum of an isolated trimer is described with due allowance of the effects of the cubic crystal field formed by the nearest surrounding of each FeII ion as well as by consideration of intracluster interactions in the nearest neighbor approximation. The intercluster cooperative interaction promoting the spin transition is assumed to arise from the coupling of molecular modes with phonons, that is, a feature characteristic for molecular crystals containing as a structural element single spin-crossover ions or complexes formed by these ions. It is demonstrated that in dependence on the relative strengths of intra- and intercluster interactions, the trinuclear systems can exhibit a variety of different types of spin transitions and, namely, gradual, step-like transitions and those characterized by a hysteresis loop. The effects of external pressure on the spin transitions in crystals of trinuclear clusters are explored taking into account that pressure affects both the energy gap between the high-spin and low-spin states and the characteristic parameters of cooperative interaction. In the framework of the suggested model, the spin transformation in the Fe3(bntrz)6(tcnset)6 compound is comprehensively explained. The model also allows a qualitative and quantitative reproduction of the temperature and course of the spin transition in this compound under applied pressure.

Cuvinte-cheie
Cluster chemistry, Cluster ions, Crystals, Ions, quantum mechanics