Origin of spin crossover in the association of carbon monoxide and transition metal atoms

Name: Takahashi, Kaito

Organization : Thammasat University. Sirindhorn International Institute of Technology

Email : kaitot@siit.tu.ac.th

keyword: Spin crossover

LCSH: Transition metal complexes

LCSH: Carbon monoxide

LCSH: Density functionals

LCSH: Molecular orbitals

LCSH: Chemical bonds

Abstract: The binding of a transition metal and carbon monoxide is found in many important biological and catalytic processes. Previous studies have found that the binding between a transition metal atom and carbon monoxide involves a spin state change, i.e., a spin crossover. Interestingly, early transition metals result in an increase in spin upon bond formation, while late transition metals result in a decrease in spin. However, no studies have clarified the origin of the opposite trend between early and late transition metals. Here, we utilized density functional theory to find the crossing point for the association of carbon monoxide and Sc or Ni atoms and utilized orbital energies to understand the binding interaction. We found that the opposite trend seen in the early and late transition metals can be ascribed to the change in orbital energy of the 4s, 3dxz, and 3dyz orbitals due to σ- and π-back donation from the carbon monoxide

King Mongkut's University of Technology North Bangkok. Central Library

Address: BANGKOK

Email: library@kmutnb.ac.th

Created: 2025

Modified: 2025-10-29

Issued: 2025-10-29

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BibliograpyCitation : In The Chemical Society of Thailand under the Patronage of Professor Dr. Her Royal Highness Princess Chulabhorn Krom Phra Srisavangavadhana and Suranaree University of Technology. Institute of Science. School of Chemistry. Pure and Applied Chemistry International Conference 2025 (PACCON 2025) (pp.719-722). Bangkok : The Chemical Society of Thailand under the Patronage of Professor Dr. Her Royal Highness Princess Chulabhorn Krom Phra Srisavangavadhana in association with the School of Chemistry, Institute of Science, Suranaree University of Technology, 2025

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