Pregled bibliografske jedinice broj: 946586
Mechanisms of cis-trans isomerization and Cα epimerization of (D-allo, L-isoleucinato)copper(II)
Mechanisms of cis-trans isomerization and Cα epimerization of (D-allo, L-isoleucinato)copper(II) // 58th Sanibel Symposium - Final Program / Bartlett, Rodney J. (ur.).
Gainesville (FL): Qunatum Chemistry Project, University of Florida, Gainseville, Sjedinjene Američke Države, 2018. 2018, 1 (predavanje, međunarodna recenzija, sažetak, znanstveni)
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Naslov
Mechanisms of cis-trans isomerization and Cα epimerization of (D-allo, L-isoleucinato)copper(II)
Autori
Budimčić, Jelena ; Ramek, Michael ; Sabolović, Jasmina
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
58th Sanibel Symposium - Final Program
/ Bartlett, Rodney J. - Gainesville (FL) : Qunatum Chemistry Project, University of Florida, Gainseville, Sjedinjene Američke Države, 2018
Skup
58th Sanibel Symposium: The Theory Meeting for Theoreticians
Mjesto i datum
Saint Simons Island (GA), Sjedinjene Američke Države; Gruzija, 18.02.2018. - 23.02.2018
Vrsta sudjelovanja
Predavanje
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
copper ; isoleucine, DFT ; B3LYP ; isomerisation ; mechanism ; transtion state structure
Sažetak
Our recent (unpublished) experimental observations revealed that the cis-to-trans transformation can happen relatively fast for (D-allo, L-isoleucinato)copper(II) in methanolic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.
Izvorni jezik
Engleski
Znanstvena područja
Fizika
Napomena
Predavanje J. Sabolović je održano u okviru sekcije Oral "Hot Topic" Talks
POVEZANOST RADA
Projekti:
022-0222148-2822 - Modeliranje i međudjelovanje kompleksa prijelaznih metala i bioliganada (Sabolović, Jasmina, MZOS ) ( CroRIS)
HRZZ-IP-2014-09-3500 - Fiziološki i stereokemijski važni kompleksi bakra (II) s aminokiselinama: molekulsko modeliranje kombinirano s eksperimentalnim istraživanjima (CopperAminoAcidates) (Sabolović, Jasmina, HRZZ - 2014-09) ( CroRIS)
Ustanove:
Institut za medicinska istraživanja i medicinu rada, Zagreb
