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

Inorganic Chemistry, Год журнала: 2024, Номер 64(1), С. 286 - 294

Опубликована: Дек. 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.

Язык: Английский

Accelerating Sono‐Piezoelectric Charge Transport for Antibacterial Therapy and Bone Regeneration by Metal‐Deficient TiO2 Spin‐Polarization Effect DOI Creative Commons
Chaofeng Wang, Shuilin Wu, Congyang Mao

и другие.

Advanced Science, Год журнала: 2025, Номер unknown

Опубликована: Май 28, 2025

Abstract Sonodynamic therapy (SDT) is recognized as an effective method for treating deep tissue bacterial infections, but enhancing charge transfer to achieve efficient SDT remains a formidable challenge. Here, deficient TiO 2 (DTO) fabricated and Barium titanate (BTO) heterojunction with oxygen vacancies (OVs) abundant Ti 3+ species on substrate. The OVs in DTO not only narrow the band gap of also expedite surrounding electrons . Meanwhile, spin‐polarization effect induced by unpaired spin atoms can ultrasonic piezoelectric charges BTO, surface sonocatalytic efficiency. Consequently, DTO/BTO US irradiation eradicate 99.82% Staphylococcus aureus inhibit biofilm formation. Additionally, microcurrent generated ultrasound‐excited enhanced mitochondrial fusion promoted osteoblastic differentiation. successful application this ultrasound‐mediated bone infection defects offers antibiotic‐free therapeutic strategy deep‐seated infections.

Язык: Английский

Процитировано

0
The recent progress of transition metal dichalcogenides-based photothermal materials for solar water generation DOI

Chen Gu,

H. Ji,

Keyu Xu

и другие.

Chinese Chemical Letters, Год журнала: 2024, Номер unknown, С. 110565 - 110565

Опубликована: Окт. 1, 2024

Язык: Английский

Процитировано

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

Yixiang Luo

и другие.

Chemical Engineering Journal, Год журнала: 2024, Номер unknown, С. 157783 - 157783

Опубликована: Ноя. 1, 2024

Язык: Английский

Процитировано

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

Inorganic Chemistry, Год журнала: 2024, Номер 64(1), С. 286 - 294

Опубликована: Дек. 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.

Язык: Английский

Процитировано

0