Understanding the fate of electronically excited states by quantum chemical calculations
2023
Преузимање 🢃
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
The electronically excited states of transition metal complexes are classified into inter-configurational and intra-configurational metal-centered, ligand-centered, and charge transfer
states. Different (de)localization of electron density in different types of excitations results in different geometry distortions. We use quantum mechanical calculations within the time-dependent density functional theory (TD-DFT) framework to describe and characterize the excited states of transition-metal complexes. From the shape of potential energy curves, we elucidate their fate.
Examples of our work on Pt(PF_3)_4, Cr(CO)_6, Fe(CO)_5, and Cr(bpy)_3^3+ will illustrate the differences between the fate of different types of excited states. The main aim of our work is to get chemical insight and control of metal-ligand bonding.
Кључне речи:
excited states / transition metal complexes / time-dependent density functional theory / TDDFT / DFT / metal-ligand bonding / dissociation / neutral dissociation / irradiation chemistry / potential energy curvesИзвор:
Book of abstracts - The Second Conference "Multiscale Irradiation and Chemistry Driven Processes and Related Technologies," MultIChem 2023, April 26-28, 2023, Vila Lanna, Prague, Czech Republic, 2023, 73-73Издавач:
- Prague, Czech Republic : J. Heyrovský Institute of Physical Chemistry CAS
Финансирање / пројекти:
- TMMagCat - Tailoring Molecular Magnets and Catalysts Based on Transition Metal Complexes (RS-ScienceFundRS-Ideje-7750288)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200026 (Универзитет у Београду, Институт за хемију, технологију и металургију - ИХТМ) (RS-MESTD-inst-2020-200026)
- COST Action CA20129 MultIChem (Multiscale Irradiation and Chemistry Driven Processes and Related Technologies)
Институција/група
IHTMTY - CONF AU - Zlatar, Matija PY - 2023 UR - https://www.jh-inst.cas.cz/multichem/ UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6073 AB - The electronically excited states of transition metal complexes are classified into inter-configurational and intra-configurational metal-centered, ligand-centered, and charge transfer states. Different (de)localization of electron density in different types of excitations results in different geometry distortions. We use quantum mechanical calculations within the time-dependent density functional theory (TD-DFT) framework to describe and characterize the excited states of transition-metal complexes. From the shape of potential energy curves, we elucidate their fate. Examples of our work on Pt(PF_3)_4, Cr(CO)_6, Fe(CO)_5, and Cr(bpy)_3^3+ will illustrate the differences between the fate of different types of excited states. The main aim of our work is to get chemical insight and control of metal-ligand bonding. PB - Prague, Czech Republic : J. Heyrovský Institute of Physical Chemistry CAS C3 - Book of abstracts - The Second Conference "Multiscale Irradiation and Chemistry Driven Processes and Related Technologies," MultIChem 2023, April 26-28, 2023, Vila Lanna, Prague, Czech Republic T1 - Understanding the fate of electronically excited states by quantum chemical calculations SP - 73 EP - 73 UR - https://hdl.handle.net/21.15107/rcub_cer_6073 ER -
@conference{ author = "Zlatar, Matija", year = "2023", abstract = "The electronically excited states of transition metal complexes are classified into inter-configurational and intra-configurational metal-centered, ligand-centered, and charge transfer states. Different (de)localization of electron density in different types of excitations results in different geometry distortions. We use quantum mechanical calculations within the time-dependent density functional theory (TD-DFT) framework to describe and characterize the excited states of transition-metal complexes. From the shape of potential energy curves, we elucidate their fate. Examples of our work on Pt(PF_3)_4, Cr(CO)_6, Fe(CO)_5, and Cr(bpy)_3^3+ will illustrate the differences between the fate of different types of excited states. The main aim of our work is to get chemical insight and control of metal-ligand bonding.", publisher = "Prague, Czech Republic : J. Heyrovský Institute of Physical Chemistry CAS", journal = "Book of abstracts - The Second Conference "Multiscale Irradiation and Chemistry Driven Processes and Related Technologies," MultIChem 2023, April 26-28, 2023, Vila Lanna, Prague, Czech Republic", title = "Understanding the fate of electronically excited states by quantum chemical calculations", pages = "73-73", url = "https://hdl.handle.net/21.15107/rcub_cer_6073" }
Zlatar, M.. (2023). Understanding the fate of electronically excited states by quantum chemical calculations. in Book of abstracts - The Second Conference "Multiscale Irradiation and Chemistry Driven Processes and Related Technologies," MultIChem 2023, April 26-28, 2023, Vila Lanna, Prague, Czech Republic Prague, Czech Republic : J. Heyrovský Institute of Physical Chemistry CAS., 73-73. https://hdl.handle.net/21.15107/rcub_cer_6073
Zlatar M. Understanding the fate of electronically excited states by quantum chemical calculations. in Book of abstracts - The Second Conference "Multiscale Irradiation and Chemistry Driven Processes and Related Technologies," MultIChem 2023, April 26-28, 2023, Vila Lanna, Prague, Czech Republic. 2023;:73-73. https://hdl.handle.net/21.15107/rcub_cer_6073 .
Zlatar, Matija, "Understanding the fate of electronically excited states by quantum chemical calculations" in Book of abstracts - The Second Conference "Multiscale Irradiation and Chemistry Driven Processes and Related Technologies," MultIChem 2023, April 26-28, 2023, Vila Lanna, Prague, Czech Republic (2023):73-73, https://hdl.handle.net/21.15107/rcub_cer_6073 .