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001-es BibID:	BIBFORM107077
035-os BibID:	(WoS)000463678800006 (Scopus)85062568516
Első szerző:	Hollóczki Oldamur (okleveles vegyészmérnök)
Cím:	Interfacial Domain Formation Enhances Electrochemical Synthesis / Oldamur Holloczki, Roberto Macchieraldo, Barbara Gleede, Siegfried R. Waldvogel, Barbara Kirchner
Dátum:	2019
ISSN:	1948-7185
Megjegyzések:	The electroorganic C,C coupling of phenols to other aryl components is controlled by the fluoroalcohol-alcohol mixture solvents. Classical molecular dynamics and static density functional theory reveal that both kinds of solvents interact with the substrates, influencing the electronic structure of a phenoxyl radical intermediate in a cooperative manner to achieve maximal efficiency and selectivity. Simulations of the electrolyte?electrode interface showed that the substrates adsorb on the diamond surface in such a way that the repulsive fluorous-lipophilic interactions can be minimized and the attractive lipophilic-lipophilic interplay can be maximized, whereas the advantageous hydrogen bonding with the solvent can be retained. Accordingly, the solvent induces efficiency through the interaction of hydrogen bonding and the structure that controls the mesoscopic separation in these fluids. Since these findings are not specific to electrochemistry, by extending this principle to other heterogeneous processes, e.g., catalysis, their rate, yield, and selectivity can be potentially increased as well.
Tárgyszavak:	Természettudományok Kémiai tudományok
Megjelenés:	Journal of Physical Chemistry Letters. - 10 : 6 (2019), p. 1192-1197. -
További szerzők:	Macchieraldo, Roberto Gleede, Barbara Waldvogel, Siegfried R. Kirchner, Barbara
Internet cím:	Szerző által megadott URL DOI Intézményi repozitóriumban (DEA) tárolt változat
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001-es BibID:	BIBFORM107191
035-os BibID:	(Wos)000395726500042 (Scopus)85017148171
Első szerző:	Hollóczki Oldamur (okleveles vegyészmérnök)
Cím:	The Catalytic Effect of Fluoroalcohol Mixtures Depends on Domain Formation / Oldamur Holloczki, Albrecht Berkessel, Julian Mars, Markus Mezger, Anton Wiebe, Siegfried R. Waldvogel, Barbara Kirchner
Dátum:	2017
ISSN:	2155-5435
Megjegyzések:	In the present contribution, we investigated catalytically active mixtures of 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) and aqueous H2O2 by molecular dynamics simulations. It is clearly observable that the HFIP molecule strongly binds to the H2O2, which is necessary for the desired catalytic reaction to occur. Upon the addition of the substrate cyclooctene to the solution, this interaction is enhanced, which suggests that the catalytic activity is increased by the presence of the hydrocarbon. We could clearly observe the microheterogeneous structure of the mixture, which is the result of the separation of the hydroxyl groups, water, and H2O2 from the fluorinated alkyl moiety in the form of large domains, which span through large areas of the system. The hydrocarbon, however, does not fit into either one of these two microphases, and it forms separate aggregates in the macroscopically homogeneous liquid, creating thereby a triphilic mixture. The latter kinds of aggregates are mostly surrounded by the fluorous moieties, and therefore, the H2O2 has to move from the polar through the fluorous domain to be able to react with the cyclooctene. Accordingly, the present reaction should be described figuratively as a phase transfer or an interfacial reaction, rather than a homogeneous liquid-phase process.
Tárgyszavak:	Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban folyóiratcikk
Megjelenés:	ACS Catalysis. - 7 : 3 (2017), p. 1846-1852. -
További szerzők:	Berkessel, Albrecht Mars, Julian Mezger, Markus Wiebe, Anton Waldvogel, Siegfried R. Kirchner, Barbara
Internet cím:	Szerző által megadott URL DOI Intézményi repozitóriumban (DEA) tárolt változat
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