Article
Interpretation of the solvent effect on the screening constant of Xe‐129
Abstract
The chemical shift (δ) of a xenon monoatomic molecule is very sensitive to the environment. The major contribution to this shift arises from the van der Waals interactions between the solvent and the xenon molecules. Usually, this solvent effect is interpreted via a reaction field model. This approach leads to a search for a correlation between δ and a function of the square of the refractive index of the solvent [f(n2)]. This paper illustrates the use of a theoretical model developed in our laboratory for the interpretation of the solvent effect on the xenon chemical shift. This model allowed the calculation of the xenon‐solvent dispersion energy (Edis) for different solvents, and the correlation of Edis with δ. The Edis‐δ correlation is clearly better than the f(n2)‐δ correlation.
Citing Literature
Number of times cited: 18
- Pedro Morgado, Rui Bonifácio, Luís F. G. Martins and Eduardo J. M. Filipe, Probing the Structure of Liquids with 129Xe NMR Spectroscopy: n-Alkanes, Cycloalkanes, and Branched Alkanes, The Journal of Physical Chemistry B, 117, 30, (9014), (2013). 2013 35th Annual International Conference of the IEEE Engineering in Medicine and Biology Society (EMBC) Osaka 2013 35th Annual International Conference of the IEEE Engineering in Medicine and Biology Society (EMBC) IEEE , (2013). 978-1-4577-0216-7 Kazuhiro Nakamura, Yasushi Kondoh and Toshibumi Kinoshita Hyperpolarized 129Xe spectra from C6 glioma cells implanted in rat brains , (2013). 2972 2975 6610164 , 10.1109/EMBC.2013.6610164 http://ieeexplore.ieee.org/document/6610164/
- Emanuela Locci, Patrice Roose, Kristin Bartik and Michel Luhmer, Probing polymer colloids by 129Xe NMR, Journal of Colloid and Interface Science, 10.1016/j.jcis.2008.10.061, 330, 2, (344-351), (2009).
- Kazuhiro Nakamura, Yasushi Kondoh, Atsushi Wakai, Jeff Kershaw, David Wright and Iwao Kanno, 129Xe spectra from the heads of rats with and without ligation of the external carotid and pterygopalatine arteries, Magnetic Resonance in Medicine, 53, 3, (528-534), (2005).
- Cynthia J. Jameson, Devin N. Sears and Sohail Murad, Molecular dynamics averaging of Xe chemical shifts in liquids, The Journal of Chemical Physics, 10.1063/1.1807817, 121, 19, (9581-9592), (2004).
- E. Locci, K. Bartik, N. Segebarth, M. Luhmer and J. Reisse, Stereochemical studies by molecular palpation, Journal of Physical Organic Chemistry, 17, 9, (787-792), (2004).
- Emanuela Locci, Yves Dehouck, Mariano Casu, Giuseppe Saba, Adolfo Lai, Michel Luhmer, Jacques Reisse and Kristin Bartik, Probing Proteins in Solution by 129Xe NMR Spectroscopy, Journal of Magnetic Resonance, 150, 2, (167), (2001).
- Seth M. Rubin, Megan M. Spence, Alexander Pines and David E. Wemmer, Characterization of the Effects of Nonspecific Xenon–Protein Interactions on 129Xe Chemical Shifts in Aqueous Solution: Further Development of Xenon as a Biomolecular Probe, Journal of Magnetic Resonance, 10.1006/jmre.2001.2389, 152, 1, (79-86), (2001).
- A. V. Il’yasov, R. K. Mazitov, K. M. Enikeev, A. N. Panov, N. A. Il’yasov and R. Zh. Khasanov, 129Xe NMR in study of tissues and plants, Applied Magnetic Resonance, 17, 1, (77), (1999).
- Christopher I. Ratcliffe, Xenon Nmr, , 10.1016/S0066-4103(08)60007-1, (123-221), (1998).
- Doree Sitkoff and David A. Case, Theories of chemical shift anisotropies in proteins and nucleic acids, Progress in Nuclear Magnetic Resonance Spectroscopy, 32, 2, (165), (1998).
- E. Y. Lau and J. T. Gerig, Solvent effects on nuclear shielding of neon, The Journal of Chemical Physics, 103, 9, (3341), (1995).
- J. H. Walton, J. B. Miller and C. M. Roland, Reaction field model with free volume for the NMR chemical shift of129Xe dissolved in organic solvents, Applied Magnetic Resonance, 8, 3-4, (535), (1995).
- Jukka Jokisaari, NMR of noble gases dissolved in isotropic and anisotropic liquids, Progress in Nuclear Magnetic Resonance Spectroscopy, 26, (1), (1994).
- M. Luhmer, D. van Belle, J. Reisse, M. Odelius, J. Kowalewski and A. Laaksonen, Magnetic relaxation of xenon‐131 dissolved in benzene. A study by molecular dynamics and Monte Carlo simulations, The Journal of Chemical Physics, 98, 2, (1566), (1993).
- P. Diehl, R. Ugolini, N. Suryaprakash and J. Jokisaari, Gas to solution shifts of 129Xe and 13C of methane are linearly related, Magnetic Resonance in Chemistry, 29, 12, (1163-1164), (2005).
- A Dejaegere, M Luhmer, M-L Stien and J Reisse, Study of NMR relaxation of xenon-131 in quadrupolar solvents, Journal of Magnetic Resonance (1969), 91, 2, (362), (1991).
- J. Jokisaari and P. Diehl, An NMR study on the shielding of the129Xe isotope of xenon dissolved in thermotropic liquid crystals, Liquid Crystals, 7, 5, (739), (1990).
