Abstract.
Density functional theory together with statistical thermodynamics based on the equilibrium constants method and concept of orientational entropy were applied to reproduce the temperature dependences of 1H and 17O nuclear magnetic resonance (NMR) chemical shifts in liquid water. Despite a rather simple theoretical model, a satisfactory agreement between calculated NMR quantities and corresponding experimental data was found. By using only a single adjustable parameter of arbitrary directionality, we succeeded to imitate the first-order temperature effect for both (1H and 17O) NMR signals in the neat water. 1H and 17O magnetic shielding tensors of water molecules in various water clusters have been calculated using the density functional theory. The full geometry optimization was performed using Becke's three-parameter hybrid method and the Lee–Yang–Parr correlation functional (B3LYP) combined with 6-311++G** basis set. Magnetic shielding tensors have been calculated using the modified hybrid functional of Perdew, Burke and Ernzerhof, and the gauge-including atomic orbital approach was applied to ensure gauge invariance of the results. Solvent effects were taken into account by the polarized continuum model.
Similar content being viewed by others
References
McDonald, P.J., Keddie, J.L.: Europhys. News 33, 48–51 (2002)
McDannold, N.: J. Hyperthermia 21, 533–546 (2005)
Blumler, P., Blümich, B., Botto, R., Fukushima, E. (eds.): Spatially Resolved Magnetic Resonance: Methods, Materials, Medicine, Biology, Rheology, Geology, Ecology, Hardware. Wiley-VCH, Weinheim (1998)
Mizuno, K., Kimura, Y., Morichika, H., Nishimura, Y., Shimada, S., Maeda, S., Imafuji, S., Ochi, T.: J. Mol. Liq. 85, 139–152 (2000)
Balevicius, V., Gdanec, Z., Fuess, H.: J. Chem. Phys. 123, 224503-1–5 (2005)
Kostko, A.F., Anisimov, M.A., Sengers, J.V.: Phys. Rev. E 70, 026118-1–11 (2004)
Balevicius, V., Blinc, R.: Lithuanian J. Phys. 41, 495–499 (2001)
Kimtys, L., Balevicius, V.: J. Chem. Phys. 74, 6532–6533 (1981)
Tsukahara, T., Harada, M., Tomiyasu, H., Ikeda, Y.: J. Supercrit. Fluids 26, 73–82 (2003)
Modig, K., Halle, B.: J. Am. Chem. Soc. 124, 12031–12041 (2002)
Pfrommer, B.G., Mauri, F., Loule, S.G.: J. Am. Chem. Soc. 122, 123–129 (2000)
Karadakov, P.B.: J. Mol. Struct. 602, 293–301 (2002)
Svishchev, I.M., Kusalik, P.G.: J. Am. Chem. Soc. 115, 8270–8274 (1993)
Vaara, J., Lounila, J., Ruud, K., Heigaker, T.: J. Chem. Phys. 109, 8388–8397 (1998)
Klein, R.A., Mennuci, B., Tomasi, J.: J. Phys. Chem. A 108, 5851–5863 (2004)
Borowski, P., Jaroniec, J., Janowski, T., Wolinski, K.: Mol. Phys. 101, 1413–1421 (2003)
Nymand, T.M., Astrand, P.O., Mikkelsen, K.V.: J. Phys. Chem. B 101, 4105–4110 (1997)
Martin, R.B.: Chem. Rev. 96, 3043–3064 (1996)
Davis, D.B., Dijmant, L.N., Veselkov, A.N.: J. Chem. Soc. Faraday Trans. 92, 383–390 (1996)
King, R.B. (ed.): Chemical Applications of Topology and Graph Theory. Studies in Physical and Theoretical Chemistry, vol. 28. Elsevier, Amsterdam (1983)
Zefirov, N.S., Kuchanov, S.I. (eds.): Application of Graph Theory in Chemistry. Nauka, Novosibirsk (1988)
Andersen, G.R., Wheeler, J.C.: J. Chem. Phys. 69, 3403–3413 (1978)
Goldstein, R.E., Walker, J.S.: J. Chem. Phys. 78, 1492–1512 (1983)
Balevicius, V., Aidas, K., Tamuliene, J., Fuess, H.: Spectrochim. Acta Part A 61, 835–839 (2005)
Aidas, K., Balevicius, V.: J. Mol. Liq. 127, 134–138 (2006)
Becke, A.D.: J. Chem. Phys. 98, 5648–5652 (1993)
Parr, R.G., Yang, W.: Density-Functional Theory of Atoms and Molecules. Oxford University Press, Oxford (1989)
Lee, C., Yang, W., Parr, R.G.: Phys. Rev. B 37, 785–789 (1988)
Krishnan, R., Binkley, J.S., Seeger, R., Pople, J.A.: J. Chem. Phys. 72, 650–654 (1980)
Clark, T., Chandrasekhar, J., Schleyer, P.V.R.: J. Comput. Chem. 4, 294–301 (1983)
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery, J.A. Jr., Vreven, T., Kudin, K.N., Burant, J.C., Millam, J.M., Iyengar, S.S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G.A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J.E., Hratchian, H.P., Cross, J.B., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.A., Salvador, P., Dannenberg, J.J., Zakrzewski, V.G., Dapprich, S., Daniels, A.D., Strain, M.C., Farkas, O., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Ortiz, J.V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Gonzalez, C., Pople, J.A.: Gaussian 03, Revision B.05. Gaussian, Pittsburgh, PA (2003)
Perdew, J.P., Burke, K., Wang, Y.: Phys. Rev. B 54, 16533–16539 (1996)
Perdew, J.P., Burke, K., Ernzerhof, M.: Phys. Rev. Lett. 78, 1396 (1997)
Adamo, C., Barone, V.: J. Chem. Phys. 110, 6158–6170 (1999)
Hinton, J.F., Wolinski, K., in: Hadži, D. (ed.) Theoretical Treatments of Hydrogen Bonding, pp. 75–95. Wiley, Chichester (1997)
Barone, V., Cossi, M., Tomasi, J.: J. Comput. Chem. 19, 404–417 (1998)
Cances, E., Mennucci, B., Tomasi, J.: J. Phys. Chem. 107, 3032–3041 (1997)
Liu, K., Cruzan, J.D., Saykally, R.J.: Science 271, 929–933 (1996)
Cruzan, J.D., Braly, L.B., Liu, K., Brown, M.G., Loeser, J.G., Saykally, R.J.: Science 271, 59–62 (1996)
Ceponkus, J., Nelander, B.: J. Phys. Chem. A 108, 6499–6502 (2004)
Ceponkus, J., Karlstrom, G., Nelander, B.: J. Phys. Chem. A 109, 7859–7864 (2005)
Bruker-Biospin: Almanac, p. 32. Bruker-Biospin, Rheinstetten (2005)
Nakahara, M., Wakai, C.: Chem. Lett. 809–812 (1992)
Hindman, J.C.: J. Chem. Phys. 44, 4582–4592 (1966)
Li, R., Jiang, Z., Shi, S., Yang, H.: J. Mol. Struct. 645, 69–75 (2003)
Clementi, E., Corongiu, G., in: Hadži, D. (ed.) Theoretical Treatments of Hydrogen Bonding, pp. 264–293. Wiley, Chichester (1997)
Mennucci, B., Martinez, J.M., Tomasi, J.: J. Phys. Chem. A 105, 7287–7296 (2001)
Weinhold, F.: J. Chem. Phys. 109, 367–372 (1998)
Author information
Authors and Affiliations
Additional information
Authors' address: Vytautas Balevicius, Faculty of Physics, Vilnius University, Sauletekio 9, Vilnius 10222, Lithuania
Rights and permissions
About this article
Cite this article
Balevicius, V., Aidas, K. Temperature Dependence of 1H and 17O NMR Shifts of Water: Entropy Effect. Appl Magn Reson 32, 363–376 (2007). https://doi.org/10.1007/s00723-007-0021-4
Received:
Issue Date:
DOI: https://doi.org/10.1007/s00723-007-0021-4