Modeling metal-ligand bonds – from ground to excited states
Abstract
In this talk, our efforts in understanding and controlling metal-ligand bonding will be presented, mainly
based on the density functional calculations. The influence of the excited states on the electronic ground state and the impact of the ground electronic state on the fate of excited states will be emphasized.
Keywords:
DFT / coordination chemistry / metal-ligand bonding / chemical bonding / energy decomposition analysis / excited states / TDDFT / dissociation / neutral dissociation / irradiation chemistrySource:
Book of abstracts - 1st International Conference "Multiscale Irradiation and Chemistry Driven Processes and Related Technologies" (MultIChem 2022), Boppard am Rhein, Germany, 16-18 May, 2022, 2022, 44-Publisher:
- Frankfurt, Germany : MBN Research Center gGmbH
Funding / projects:
- TMMagCat - Tailoring Molecular Magnets and Catalysts Based on Transition Metal Complexes (RS-7750288)
- Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-200026)
- COST Action CA20129 MultIChem (Multiscale Irradiation and Chemistry Driven Processes and Related Technologies)
Note:
- Presentation: https://cer.ihtm.bg.ac.rs/handle/123456789/5668
Related info:
- Referenced by
https://cer.ihtm.bg.ac.rs/handle/123456789/5668