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Title: Computer assisted design of new [CrII(R-indenyl)2] molecules with Spin-crossover properties
Other Titles: Disseny assistit per ordinador de noves molècules [CrII(R-indenyl)2] amb propietats de transició de spin
Author: Rodríguez Barba, Fileto
Director/Tutor: Cirera, Jordi
Keywords: Transició d’espín
Teoria del funcional de densitat
Treballs de fi de grau
Density functional theory
Bachelor's thesis
Issue Date: Jun-2020
Abstract: Since its discovery, spin-crossover compounds have attracted attention due to their intrinsic applications as molecular switches. These compounds have two electronic states which can be accessed with similar energies, causing that an external stimulus can determine which one becomes the predominant. Present work explores the spin-crossover properties of indenyl chromium (II) compound, as some of them exhibit thermally induced spin-crossover transition despite having a rather than unusual metallic centre in the field of spin-crossover properties. To do so, density functional theory and ab initio ligand field theory calculations are performed, with the aim to identify the trends caused by the influence of functionalization of indenyl ligand. The final goal of the present work is the design of new indenyl chromium (II) compounds with spin-crossover properties and tailored transition temperatures.
Note: Treballs Finals de Grau de Química, Facultat de Química, Universitat de Barcelona, Any: 2020, Tutor: Jordi Cirera
Appears in Collections:Treballs Finals de Grau (TFG) - Química

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