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| 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. (en)
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| 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 (en)
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| 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 (en)
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| skos:notation
| - RIV/49777513:23520/11:43915418!RIV13-MSM-23520___
|
| http://linked.open...avai/riv/aktivita
| |
| http://linked.open...avai/riv/aktivity
| - P(GA203/09/1478), S, Z(AV0Z40500505), Z(MSM4977751303)
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
| |
| http://linked.open...ai/riv/idVysledku
| - RIV/49777513:23520/11:43915418
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| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - hydronium ion, CMPO, exchange dynamics, NMR, DFT (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
| - GB - Spojené království Velké Británie a Severního Irska
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - MAGNETIC RESONANCE IN CHEMISTRY
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| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
| |
| http://linked.open...cetTvurcuVysledku
| |
| http://linked.open...vavai/riv/projekt
| |
| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Dybal, Jiří
- Kříž, Jaroslav
- Makrlík, Emanuel
- Vaňura, Petr
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| http://linked.open...n/vavai/riv/zamer
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| issn
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| number of pages
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| http://bibframe.org/vocab/doi
| |
| http://localhost/t...ganizacniJednotka
| |
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