The Electronic Determinants of Spin Crossover Described by Density Functional Theory

Kasper Planeta Kepp

doi:10.1007/978-3-030-11714-6_1

The Electronic Determinants of Spin Crossover Described by Density Functional Theory

Kasper Planeta Kepp^*

^*Corresponding author for this work

Department of Chemistry

Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-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 language	English
Title of host publication	Transition Metals in Coordination Environments : Computational Chemistry and Catalysis Viewpoints
Editors	Ewa Broclawik , Tomasz Borowski , Mariusz Radoń
Number of pages	33
Volume	29
Publisher	Springer
Publication date	2019
Pages	1-33
Chapter	1
ISBN (Print)	978-3-030-11713-9
ISBN (Electronic)	978-3-030-11714-6
DOIs	https://doi.org/10.1007/978-3-030-11714-6_1
Publication status	Published - 2019

Series	Challenges and Advances in Computational Chemistry and Physics

Access to Document

10.1007/978-3-030-11714-6_1

OpenUrl availability

Full text

Cite this

@inbook{67944dfea60a49e3b84c073bfaaf1686,

title = "The Electronic Determinants of Spin Crossover Described by Density Functional Theory",

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 (\textasciitilde{}10 kJ/mol) for rational design of SCO to become reality.",

author = "Kepp, \{Kasper Planeta\}",

year = "2019",

doi = "10.1007/978-3-030-11714-6\_1",

language = "English",

isbn = "978-3-030-11713-9",

volume = "29",

series = "Challenges and Advances in Computational Chemistry and Physics ",

publisher = "Springer",

pages = "1--33",

editor = "\{Ewa Broclawik\} and \{Tomasz Borowski\} and \{Mariusz Rado{\'n}\}",

booktitle = "Transition Metals in Coordination Environments",

}

The Electronic Determinants of Spin Crossover Described by Density Functional Theory. / Kepp, Kasper Planeta.
Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints. ed. / Ewa Broclawik; Tomasz Borowski; Mariusz Radoń. Vol. 29 Springer, 2019. p. 1-33 (Challenges and Advances in Computational Chemistry and Physics ).

Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

TY - CHAP

T1 - The Electronic Determinants of Spin Crossover Described by Density Functional Theory

AU - Kepp, Kasper Planeta

PY - 2019

Y1 - 2019

N2 - 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.

AB - 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.

U2 - 10.1007/978-3-030-11714-6_1

DO - 10.1007/978-3-030-11714-6_1

M3 - Book chapter

SN - 978-3-030-11713-9

VL - 29

T3 - Challenges and Advances in Computational Chemistry and Physics

SP - 1

EP - 33

BT - Transition Metals in Coordination Environments

A2 - , Ewa Broclawik

A2 - , Tomasz Borowski

A2 - , Mariusz Radoń

PB - Springer

ER -

The Electronic Determinants of Spin Crossover Described by Density Functional Theory

Abstract

Access to Document

OpenUrl availability

Fingerprint

Cite this