Multistate Transition Metal Carbonyl Bonding Beyond Minimum Energy Pathway: Nonlocality of Spin–Orbit Interaction DOI
Daisuke Yoshida, Kaito Takahashi

Inorganic Chemistry, Journal Year: 2024, Volume and Issue: 64(1), P. 286 - 294

Published: Dec. 31, 2024

Transition metal carbonyl and transition dinitrogen are fundamental chemical complexes in many important biological catalytic processes. Interestingly, binding between a (TM) atom or results spin state change. However, no study has evaluated the spin–orbit (SO) effect along association pathway of any TM–CO TM–N2 bond. Using multireference calculations with SO interaction, we calculated potential energy curve for 11 electronic states crossover reactions: Ni + CO → NiCO N2 NiN2. Through this multistate calculation, found that commonly used minimum (MEP) gives reasonable energies asymptotes but an incorrect physical picture intermediate bond length. MEP assumes strong at crossing point allows direct from triplet to singlet state, showed interactions strengthen length regions, 2.3–2.5 Å before point. Furthermore, barrier 0.15 eV adsorbate pathway. These provide new understanding overlooked yet on process, which can change rate by several orders magnitude.

Language: Английский

The recent progress of transition metal dichalcogenides-based photothermal materials for solar water generation DOI

Chen Gu,

H. Ji,

Keyu Xu

et al.

Chinese Chemical Letters, Journal Year: 2024, Volume and Issue: unknown, P. 110565 - 110565

Published: Oct. 1, 2024

Language: Английский

Citations

2
Pulsed electrocatalysis: A dynamical route for tailoring electrocatalytic properties from fundamentals to applications DOI
Yan Wang, Haoyu Ge,

Yixiang Luo

et al.

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: unknown, P. 157783 - 157783

Published: Nov. 1, 2024

Language: Английский

Citations

0
Multistate Transition Metal Carbonyl Bonding Beyond Minimum Energy Pathway: Nonlocality of Spin–Orbit Interaction DOI
Daisuke Yoshida, Kaito Takahashi

Inorganic Chemistry, Journal Year: 2024, Volume and Issue: 64(1), P. 286 - 294

Published: Dec. 31, 2024

Transition metal carbonyl and transition dinitrogen are fundamental chemical complexes in many important biological catalytic processes. Interestingly, binding between a (TM) atom or results spin state change. However, no study has evaluated the spin–orbit (SO) effect along association pathway of any TM–CO TM–N2 bond. Using multireference calculations with SO interaction, we calculated potential energy curve for 11 electronic states crossover reactions: Ni + CO → NiCO N2 NiN2. Through this multistate calculation, found that commonly used minimum (MEP) gives reasonable energies asymptotes but an incorrect physical picture intermediate bond length. MEP assumes strong at crossing point allows direct from triplet to singlet state, showed interactions strengthen length regions, 2.3–2.5 Å before point. Furthermore, barrier 0.15 eV adsorbate pathway. These provide new understanding overlooked yet on process, which can change rate by several orders magnitude.

Language: Английский

Citations

0