The Electronic Determinants of Spin Crossover Described by Density Functional Theory

Kasper Planeta Kepp*

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingBook chapterResearchpeer-review

Abstract

Spin crossover (SCO) plays a vital role in living systems and in many emerging technologies, and the accurate prediction and design of SCO systems is of high current priority. Density functional theory (DFT) is the state-of-the-art tool for this purpose due to its ability to describe large molecular electronic systems with an accuracy that can be predictive if carried out correctly. However, the SCO tendency, i.e., the free-energy balance of high- and low-spin states , is extremely sensitive to the theoretical description and physical effects such as dispersion , relativistic effects , and vibrational entropy . This chapter summarizes the recent fundamental insight into SCO gained from DFT and efforts that approach the accuracy needed (~10 kJ/mol) for rational design of SCO to become reality.
Original languageEnglish
Title of host publicationTransition Metals in Coordination Environments : Computational Chemistry and Catalysis Viewpoints
EditorsEwa Broclawik , Tomasz Borowski , Mariusz Radoń
Number of pages33
Volume29
PublisherSpringer
Publication date2019
Pages1-33
Chapter1
ISBN (Print)978-3-030-11713-9
ISBN (Electronic)978-3-030-11714-6
DOIs
Publication statusPublished - 2019
SeriesChallenges and Advances in Computational Chemistry and Physics

Cite this

Kepp, K. P. (2019). The Electronic Determinants of Spin Crossover Described by Density Functional Theory. In E. B., T. B., & M. R. (Eds.), Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints (Vol. 29, pp. 1-33). Springer. Challenges and Advances in Computational Chemistry and Physics https://doi.org/10.1007/978-3-030-11714-6_1