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Understanding the fate of electronically excited states by quantum chemical calculations
dc.creator | Zlatar, Matija | |
dc.date.accessioned | 2023-05-03T09:18:45Z | |
dc.date.available | 2023-05-03T09:18:45Z | |
dc.date.issued | 2023 | |
dc.identifier.uri | https://www.jh-inst.cas.cz/multichem/ | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/6073 | |
dc.description.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. | sr |
dc.language.iso | en | sr |
dc.publisher | Prague, Czech Republic : J. Heyrovský Institute of Physical Chemistry CAS | sr |
dc.relation | info:eu-repo/grantAgreement/ScienceFundRS/Ideje/7750288/RS// | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS// | sr |
dc.relation | COST Action CA20129 MultIChem (Multiscale Irradiation and Chemistry Driven Processes and Related Technologies) | sr |
dc.rights | openAccess | sr |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.source | 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 | sr |
dc.subject | excited states | sr |
dc.subject | transition metal complexes | sr |
dc.subject | time-dependent density functional theory | sr |
dc.subject | TDDFT | sr |
dc.subject | DFT | sr |
dc.subject | metal-ligand bonding | sr |
dc.subject | dissociation | sr |
dc.subject | neutral dissociation | sr |
dc.subject | irradiation chemistry | sr |
dc.subject | potential energy curves | sr |
dc.title | Understanding the fate of electronically excited states by quantum chemical calculations | sr |
dc.type | conferenceObject | sr |
dc.rights.license | BY | sr |
dc.citation.spage | 73 | |
dc.citation.epage | 73 | |
dc.citation.rank | M34 | |
dc.identifier.rcub | https://hdl.handle.net/21.15107/rcub_cer_6073 | |
dc.identifier.fulltext | http://cer.ihtm.bg.ac.rs/bitstream/id/25120/multichem2023abs.pdf | |
dc.type.version | publishedVersion | sr |
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TMMagCat
Tailoring Molecular Magnets and Catalysts Based on Transition Metal Complexes -
Radovi istraživača / Researchers' publications