About: Protonation of Benzo-18-crown-6: Extraction and DFT Study

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Description	From extraction experiments and gama-activity measurements, the extraction constant corresponding to the equilibrium H3O+(aq) + 1?Na+(nb)1?H3O+(nb) + Na+(aq) taking place in the two-phase water-nitrobenzene system (1 = benzo-18-crown-6, aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex(H3O+,1?Na+)= 0.8?0.1. Further, the stability constant of the 1?H3O+ complex in water-saturated nitrobenzene was calculated for a temperature of 25°C as log betanb(1?H3O+)=6.3?0.1. Finally, by using quantum mechanical DFT calculations, the most probable structure of the 1?H3O+ cationic complex species was derived. In this complex, the hydroxonium ion H3O+ is bound by three strong linear hydrogen bonds to one (Ar?O?CH2) ethereal oxygen and two (CH2?O?CH2) ethereal oxygen atoms of the parent crown ligand 1. The interaction energy was found to be -401.4kJ/mol, confirming the formation of the considered complex 1?H3O+. From extraction experiments and gama-activity measurements, the extraction constant corresponding to the equilibrium H3O+(aq) + 1?Na+(nb)1?H3O+(nb) + Na+(aq) taking place in the two-phase water-nitrobenzene system (1 = benzo-18-crown-6, aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex(H3O+,1?Na+)= 0.8?0.1. Further, the stability constant of the 1?H3O+ complex in water-saturated nitrobenzene was calculated for a temperature of 25°C as log betanb(1?H3O+)=6.3?0.1. Finally, by using quantum mechanical DFT calculations, the most probable structure of the 1?H3O+ cationic complex species was derived. In this complex, the hydroxonium ion H3O+ is bound by three strong linear hydrogen bonds to one (Ar?O?CH2) ethereal oxygen and two (CH2?O?CH2) ethereal oxygen atoms of the parent crown ligand 1. The interaction energy was found to be -401.4kJ/mol, confirming the formation of the considered complex 1?H3O+. (en)
Title	Protonation of Benzo-18-crown-6: Extraction and DFT Study Protonation of Benzo-18-crown-6: Extraction and DFT Study (en)
skos:prefLabel	Protonation of Benzo-18-crown-6: Extraction and DFT Study Protonation of Benzo-18-crown-6: Extraction and DFT Study (en)
skos:notation	RIV/60461373:22340/11:43878712!RIV12-MSM-22340___
http://linked.open...avai/predkladatel	Fakulta chemicko-inženýrská
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(GAP205/10/2280), S, Z(AV0Z40500505), Z(AV0Z40550506), Z(MSM4977751303)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Vaňura, Petr
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta chemicko-inženýrská
http://linked.open...dnocenehoVysledku	224861
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/11:43878712
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	DFT; Extraction and Stability Constants; Benzo-18-crown-6; Nitrobenzene; Protonation (en)
http://linked.open.../riv/klicoveSlovo	Nitrobenzene Extraction and Stability Constants Benzo-18-crown-6 DFT Protonation
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[023338EF5CF5]
http://linked.open...i/riv/nazevZdroje	Zeitschrift für Physikalische Chemie
http://linked.open...in/vavai/riv/obor	CB
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Photogeneration and charge transport in molecular semiconductors for organic photovoltaics
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	225
http://linked.open...iv/tvurceVysledku	Makrlík, Emanuel Toman, Petr Vaňura, Petr Kašička, V.
http://linked.open...ain/vavai/riv/wos	000288686200007
http://linked.open...n/vavai/riv/zamer	Progresivní makromolekulární materiály a supramolekulární systémy: syntéza a studium vlastností, jevů a možností využití pro speciální aplikace a moderní technologie Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Predikce poruch heterogenních materiálů, komponent mechanických a biomechanických systémů.
issn	0942-9352
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1524/zpch.2011.0013
http://localhost/t...ganizacniJednotka	22340
is http://linked.open...avai/riv/vysledek of	Protonation of Benzo-18-crown-6: Extraction and DFT Study Protonation of Benzo-18-crown-6: Extraction and DFT Study

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