Please use this identifier to cite or link to this item: https://scidar.kg.ac.rs/handle/123456789/22556
Title: In Silico investigation of substitution mechanism at the Nickel carbonyl complex
Authors: Ćoćić, Dušan
Petrović, Biljana
Kesić, Ana
Journal: 3rd International Conference on Chemo and BioInformatics ICCBIKG 2025
Issue Date: 2025
Abstract: The reaction mechanism of carbon monoxide substitution at the tetracarbonyl nickel complex was studied in depth by DFT calculations. Substituents used in these reactions were hydrogen cyanide, pyridine, trimethylamine, trimethylphosphine, triphenylphosphane, and trimethylarsine, as well as carbon monoxide for the carbon monoxide exchange reaction. To investigate the reaction mechanism, reaction energy, reaction force, and reaction force constant profile were calculated. Additionally, changes of electron density at bond critical points of a breaking and a forming bond were monitored along the reaction. All gathered data were further statistically analyzed in order to find a possible correlation between them. Results gained in this way point out details that could not be observed by conventional experimental investigations of reaction kinetics and mechanisms but certainly should be taken into account in further designing of suitable complexes for desirable reactions.
URI: https://scidar.kg.ac.rs/handle/123456789/22556
Type: conferenceObject
DOI: 10.46793/ICCBIKG25.660C
Appears in Collections:Institute for Information Technologies, Kragujevac

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