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001-es BibID:	BIBFORM107193
035-os BibID:	(Wos)000406385100061 (Scopus)85028997829 (Pubmed)31457625
Első szerző:	Firaha, Dzmitry S.
Cím:	Basic Phosphonium Ionic Liquids as Wittig Reagents / Dzmitry S. Firaha, Anna V. Gibalova, Oldamur Holloczki
Dátum:	2017
ISSN:	2470-1343
Megjegyzések:	The possibility of designing a solvent/reagent for Wittig reactions from basic phosphonium salts is explored theoretically. In the suggested R4P(+)PhO(-) and Ph3PR+PhO- ionic liquids (ILs), the phenolate anion is prone to remove the a-proton from the alkyl chains, forming a phosphorous ylide. Significant hydrogen bonding between the oxygen atoms of the anions and a-hydrogen atoms of the cations were found by molecular dynamics simulations of these substances; therefore, proton transfer between the two ions is inherently supported by the structure of the liquid as well. The subsequent steps of the Wittig reaction from the phosphorous ylide were also found to be energetically possible. The mesoscopic structure of these materials exhibits a significant segregation into polar and nonpolar domains, which may also allow an easy dissolution of the substrates. The formation of a pentacoordinated phosphorous derivative through P-O bond formation was found to be also possible in the gas phase for both kind of compounds. Accordingly, having such basic anions in phosphonium-based ILs may produce such a neutral and therefore volatile species, which may hold further significant applications for these solvents in ionexchange and separation techniques and in synthesis.
Tárgyszavak:	Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban folyóiratcikk
Megjelenés:	ACS Omega. - 2 : 6 (2017), p. 2901-2911. -
További szerzők:	Gibalova, Anna V. Hollóczki Oldamur (1983-) (okleveles vegyészmérnök)
Internet cím:	Szerző által megadott URL DOI Intézményi repozitóriumban (DEA) tárolt változat
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