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Accepted version

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2019-07-04

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/185026

Computational Modeling of Transition Temperatures in Spin-Crossover Systems

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Abstract

A survey of different computational approaches to compute thermochemical properties and, in particular, transition temperatures (T1/2) in spin-crossover (SCO) systems is presented. Asides from the possibility of computing accurate values, this work centers its efforts in the use of such computational tools to explain trends in different families of SCO systems, aiming to understand the impact that chemical modifications (both electronic and steric) have over the ligand-field around the metal center, and how such effects can tune the corresponding T1/2. By using concepts from molecular orbital theory combined with the results from the calculations, a simple yet accurate depiction of the shift in T1/2 can be explain

Related resource

https://doi.org/10.1080/02603594.2019.1608967

Subject

Metalls de transició, Termoquímica, Spin (Física nuclear)

Subject (English)

Transition metals, Thermochemistry, Nuclear spin

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Articles publicats en revistes (Química Inorgànica i Orgànica)
Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))

Citation

CIRERA FERNÁNDEZ, Jordi and RUIZ SABÍN, Eliseo. Computational Modeling of Transition Temperatures in Spin-Crossover Systems. Comments on Inorganic Chemistry. 2019. Vol. 39, num. 4, pags. 216-241. ISSN 0260-3594. [consulted: 12 of October of 2026]. Available at: https://hdl.handle.net/2445/185026

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