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Statements

Subject Item
n2:RIV%2F49777513%3A23520%2F11%3A43915418%21RIV13-MSM-23520___
rdf:type
n9:Vysledek skos:Concept
dcterms:description
Interaction of octyl-phenyl-N,N-diisobutylcarbamoylmethylphosphine oxide (CMPO, the 'classical' rare metal extraction agent) with fully ionizedhydratedprotons (HP)wasstudied in acetonitrile-d3 using 1H, 13C, 31PNMR,PFGNMRandmagnetic relaxation. The experimental results were confronted with high-precision ab initio DFT calculations. Relative chemical shifts ofNMR signals of CMPO (0.01mol/L) under the presence of HP in the molar ratio beta = 0-2.0mol/mol show binding between CMPO and HP. Self-diffusion measurements using 1H PFG NMR demonstrate that larger complexes with higher content of CMPO are generally formed at beta { 0.75. Analyzing the collective dependence of 13C and 31P NMR chemical shifts on beta by the use of program LETAGROP, we obtained very good fitting for the assumed coexistence of two complexes (CMPO)2?HP (C2) and CMPO.HP (C1). The logarithms of the respective stabilization constants log Ki were found to be 7.518 (C2) and 4.581 (C1). The system dynamics was studied by measuring the transverse 1H NMR relaxation using CPMG sequence with varying delays tp between the pí pulses in the mixtures with beta = 0.4-0.8. The following exchange correlation times were obtained: tau10 = 2.35 x 10?5, tau20 = 0.82 x 10?4, tau21 = 0.45 x 10?3s. The DFT calculations support the conclusion that the complexes C1 and C2 are the main species in the mixtures of CMPO with HP. They also agree with the NMR and FTIR observation that themain site to which H3O+ is bound is the P O group, whereas the amide group does not form a strong bond with the ion when excess water molecules are present. Copyrightc 2011 JohnWiley & Sons, Ltd. Interaction of octyl-phenyl-N,N-diisobutylcarbamoylmethylphosphine oxide (CMPO, the 'classical' rare metal extraction agent) with fully ionizedhydratedprotons (HP)wasstudied in acetonitrile-d3 using 1H, 13C, 31PNMR,PFGNMRandmagnetic relaxation. The experimental results were confronted with high-precision ab initio DFT calculations. Relative chemical shifts ofNMR signals of CMPO (0.01mol/L) under the presence of HP in the molar ratio beta = 0-2.0mol/mol show binding between CMPO and HP. Self-diffusion measurements using 1H PFG NMR demonstrate that larger complexes with higher content of CMPO are generally formed at beta { 0.75. Analyzing the collective dependence of 13C and 31P NMR chemical shifts on beta by the use of program LETAGROP, we obtained very good fitting for the assumed coexistence of two complexes (CMPO)2?HP (C2) and CMPO.HP (C1). The logarithms of the respective stabilization constants log Ki were found to be 7.518 (C2) and 4.581 (C1). The system dynamics was studied by measuring the transverse 1H NMR relaxation using CPMG sequence with varying delays tp between the pí pulses in the mixtures with beta = 0.4-0.8. The following exchange correlation times were obtained: tau10 = 2.35 x 10?5, tau20 = 0.82 x 10?4, tau21 = 0.45 x 10?3s. The DFT calculations support the conclusion that the complexes C1 and C2 are the main species in the mixtures of CMPO with HP. They also agree with the NMR and FTIR observation that themain site to which H3O+ is bound is the P O group, whereas the amide group does not form a strong bond with the ion when excess water molecules are present. Copyrightc 2011 JohnWiley & Sons, Ltd.
dcterms:title
Interaction of hydrated protons with octyl-phenyl-N,N-diisobutylcarbamoylmethyl phosphine oxide (CMPO): NMR and theoretical study Interaction of hydrated protons with octyl-phenyl-N,N-diisobutylcarbamoylmethyl phosphine oxide (CMPO): NMR and theoretical study
skos:prefLabel
Interaction of hydrated protons with octyl-phenyl-N,N-diisobutylcarbamoylmethyl phosphine oxide (CMPO): NMR and theoretical study Interaction of hydrated protons with octyl-phenyl-N,N-diisobutylcarbamoylmethyl phosphine oxide (CMPO): NMR and theoretical study
skos:notation
RIV/49777513:23520/11:43915418!RIV13-MSM-23520___
n9:predkladatel
n19:orjk%3A23520
n3:aktivita
n7:Z n7:S n7:P
n3:aktivity
P(GA203/09/1478), S, Z(AV0Z40500505), Z(MSM4977751303)
n3:cisloPeriodika
10
n3:dodaniDat
n13:2013
n3:domaciTvurceVysledku
n11:9843167
n3:druhVysledku
n17:J
n3:duvernostUdaju
n20:S
n3:entitaPredkladatele
n4:predkladatel
n3:idSjednocenehoVysledku
205235
n3:idVysledku
RIV/49777513:23520/11:43915418
n3:jazykVysledku
n14:eng
n3:klicovaSlova
hydronium ion, CMPO, exchange dynamics, NMR, DFT
n3:klicoveSlovo
n5:exchange%20dynamics n5:hydronium%20ion n5:CMPO n5:DFT n5:NMR
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[61B220AC849E]
n3:nazevZdroje
MAGNETIC RESONANCE IN CHEMISTRY
n3:obor
n21:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
4
n3:projekt
n10:GA203%2F09%2F1478
n3:rokUplatneniVysledku
n13:2011
n3:svazekPeriodika
49
n3:tvurceVysledku
Dybal, Jiří Makrlík, Emanuel Vaňura, Petr Kříž, Jaroslav
n3:zamer
n8:MSM4977751303 n8:AV0Z40500505
s:issn
0749-1581
s:numberOfPages
10
n18:doi
10.1002/mrc.2774
n15:organizacniJednotka
23520