Mechanisms of cis-trans isomerization and Cα epimerization of (D-allo, L-isoleucinato)copper(II) (CROSBI ID 663921)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Budimčić, Jelena ; Ramek, Michael ; Sabolović, Jasmina
engleski
Mechanisms of cis-trans isomerization and Cα epimerization of (D-allo, L-isoleucinato)copper(II)
Our recent (unpublished) experimental observations revealed that the cis-to-trans transformation can happen relatively fast for (D-allo, L-isoleucinato)copper(II) in methanolic solution at room temperature. On the other side, trans-to-cis isomerization, which might be accompanied by C-alpha epimerization to bis(L-isoleucinato)copper(II), occurred in aqueous solution after several weeks. To rationalize the transformations, we study the transitions state structures for the cis-trans isomerization of bis(L-isoleucinato)copper(II) and (D-allo, L-isoleucinato)copper(II), and the C-alpha epimerization of the two complexes using the density functional B3LYP. For the former mechanism, we can calculate transition state structures with unbroken copper-donor bonds, and verify their nature as saddle points by frequency calculations. For the later, a keto-enol tautomerism is tried. This seems to include too high activation energy barriers, so solvent molecule participation should be expected. Acknowledgement: This work has been supported by the Croatian Science Foundation under the project IP-2014-09-3500.
copper ; isoleucine, DFT ; B3LYP ; isomerisation ; mechanism ; transtion state structure
Predavanje J. Sabolović je održano u okviru sekcije Oral "Hot Topic" Talks
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Podaci o prilogu
2018
2018.
objavljeno
Podaci o matičnoj publikaciji
58th Sanibel Symposium - Final Program
Bartlett, Rodney J.
Gainesville (FL): Qunatum Chemistry Project, University of Florida, Gainseville, Sjedinjene Američke Države
Podaci o skupu
58th Sanibel Symposium: The Theory Meeting for Theoreticians
predavanje
18.02.2018-23.02.2018
Saint Simons Island (GA), Sjedinjene Američke Države; Gruzija