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Title: Computational Modeling of Transition Temperatures in Spin-Crossover Systems
Author: Cirera Fernández, Jordi
Ruiz Sabín, Eliseo
Keywords: Metalls de transició
Spin (Física nuclear)
Transition metals
Nuclear spin
Issue Date: 4-Jul-2019
Publisher: Taylor and Francis
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
Note: Versió postprint del document publicat a:
It is part of: Comments on Inorganic Chemistry, 2019, vol. 39, num. 4, p. 216-241
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ISSN: 0260-3594
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)
Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))

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