On the single-molecule dynamics of water from proton, deuterium and oxygen-17 nuclear magnetic relaxation

Maarel, Johan R. C. van der; Lankhorst, D.; Bleijser, J. De; Leyte, J. C.

doi:10.1016/0009-2614(85)87265-1

Cited by 76 publications

(72 citation statements)

References 8 publications

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“…The average of 261 kH z Unauthenticated Download Date | 5/11/18 5:29 PM from Table 4 is probably about 3% too large, as we know th at the gas phase coupling calculated on the same level of approxim ation is 3% larger than the experimental value. The corrected value for the liquid is then 254 kH z in excellent agreement with the newest experimental values of Leyte and coworkers [24,25] H indm an and coworkers [26] of 258.6 kHz. We cannot give an accurate error for our coupling constant but would estimate it to be of the same size as the above experimental errors, i.e.…”

Section: Unauthenticatedsupporting

confidence: 74%

Calculation of Quadrupole Coupling Constants: From Gas to Liquid

Huber

1994

Zeitschrift Für Naturforschung A

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Section: Unauthenticatedsupporting

confidence: 74%

Calculation of Quadrupole Coupling Constants: From Gas to Liquid

Huber

1994

Zeitschrift Für Naturforschung A

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“…The spectrum in Fig. 1b shows TMS (singlet), OH (quartet), CH 3 (doublet) and benzene-d 6 impurity (singlet) at chemical shift values of approximately 0.0, 0.5, 3.0 and 7.0 ppm, respectively. At room temperature, the J-coupling for the OH and methyl resonances are well resolved up to a concentration of about 2.0 mole percent methanol in benzene.…”

Section: Resultsmentioning

confidence: 99%

“…A number of recent investigations have reported molecular correlation times for water, simple alcohols and binary solutions of alcohols that are based on the measurement of proton spin lattice relaxation times of oxygen-17 enriched samples [1][2][3][4][5] . For protonated samples the spin-lattice relaxation rate, R1, for protons interacting with other protons is given by the dipolar relaxation equation: …”

Section: Introductionmentioning

confidence: 99%

“…The fact that T1 for the OH proton is relatively long Oxygen-17-induced Proton Relaxation Rateswhile T2 is quite short exacerbates the problem of observing the OH resonance line. Figure 3 shows a simulated room temperature spectrum of an 80/20 mixture of H 3 C 17 OH/H 3 C 16 OH, using a value of 80.0 Hz for the OH spin coupling constant, and hydroxyl proton line widths of 30Hz and 0.5 Hz for the CH 3 17 OH and CH 3 16 OH, respectively. As can be seen, even for this mild line broadening (the actual line broadening is a factor or 30 greater at room temperature) the signal from the oxygen-17 enriched hydroxyl protons is almost lost in the noise.…”

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confidence: 99%

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Oxygen-17-induced proton relaxation rates for alcohols and alcohol solutions

Farrar

Wendt

Zeidler

1999

J. Braz. Chem. Soc.

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O uso de amostras de álcoois enriquecidas com 17 O, para medir o tempo de correlação do vetor internuclear OH funciona bem quando o próton da hidroxila sofre uma troca rápida. Para álcoois tais como metanol e etanol, a taxa de troca da hidroxila para amostras puras é relativamente lenta, mesmo à temperatura ambiente, podendo resultar em erros sistemáticos significativos se efeitos de troca lenta não forem considerados. Para trocas lentas do próton da hidroxila, 17 OH, o sinal é uma função relativamente complexa da razão de troca química do próton da hidroxila, do acoplamento de spin OH (cerca de 80 Hz para álcoois e água) e do tempo de relaxação para o oxigênio. A largura de linha do OH pode tornar-se tão grande, devido à relaxação escalar com o núcleo de oxigênio, que o sinal torna-se muito difícil de detectar. Para etanol puro enriquecido com 17 O, à temperatura ambiente, o tempo de relaxação do oxigênio é de aproximadamente 3,0 ms e a largura de linha do próton da hidroxila é maior do que 1000 Hz.The use of 17 O enriched samples of alcohols to measure the correlation time of the OH internuclear vector works well when the hydroxyl proton exchanges rapidly. For alcohols such as methanol and ethanol the hydroxyl exchange rate for neat samples is relatively slow even at room temperature and significant systematic errors result if slow exchange effects are not considered. For slow exchange the hydroxyl proton, 17 OH, signal is a relatively complex function of the chemical exchange rate of the hydroxyl proton, the OH spin coupling (about 80 Hz for alcohols and water) and the relaxation time for the oxygen. The OH linewidth can become so large due to scalar relaxation with the rapidly relaxing oxygen nucleus that the signal becomes very difficult to detect. For neat 17 O enriched ethanol at room temperature the oxygen relaxation time is about 3.0 ms and the hydroxyl proton linewidth is over 1000 Hz.

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“…[19,[51][52][53] How can it be explained that the average H-bond strength (association shifts for vibrational frequencies and deuteron quadrupole coupling constants) for water in DMSO is comparable to that of bulk liquid water whereas the dynamics in both systems differ significantly? A possible answer is that the dynamics does not only depend on the average H-bond strength but on the type of H-bond network.…”

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Structure and Dynamics of Water Confined in Dimethyl Sulfoxide

Wulf

Ludwig

2006

ChemPhysChem

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We study the structure and dynamics of hydrogen-bonded complexes of H2O/D2O and dimethyl sulfoxide (DMSO) by infrared spectroscopy, NMR spectroscopy and ab initio calculations. We find that single water molecules occur in two configurations. For one half of the water monomers both OH/OD groups form strong hydrogen bonds to DMSO molecules, whereas for the other half only one of the two OH/OD groups is hydrogen-bonded to a solvent molecule. The H-bond strength between water and DMSO is in the order of that in bulk water. NMR deuteron relaxation rates and calculated deuteron quadrupole coupling constants yield rotational correlation times of water. The molecular reorientation of water monomers in DMSO is two-and-a-half times slower than in bulk water. This result can be explained by local structure behavior.

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On the single-molecule dynamics of water from proton, deuterium and oxygen-17 nuclear magnetic relaxation

Cited by 76 publications

References 8 publications

Calculation of Quadrupole Coupling Constants: From Gas to Liquid

Calculation of Quadrupole Coupling Constants: From Gas to Liquid

Oxygen-17-induced proton relaxation rates for alcohols and alcohol solutions

Structure and Dynamics of Water Confined in Dimethyl Sulfoxide

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