Comprehensive study on the solvation of mono- and divalent metal cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+.
作者： J. Srinivasa Rao , T. C. Dinadayalane , Jerzy Leszczynski , G. Narahari Sastry
DOI: 10.1021/JP8032325
关键词:
摘要: Hydration of mono- and divalent metal ions (Li+, Na+, K+, Be2+, Mg2+ Ca2+) has been studied using the DFT (B3LYP), second-order Moller−Plesset (MP2) CCSD(T) perturbation theory as well G3 quantum chemical methods. Double-ζ triple-ζ basis sets containing both (multiple) polarization diffuse functions were applied. Total sequential binding energies are evaluated for all metal−water clusters 1−6 water molecules. predicted at lower levels compared with those from high level calculations, whereas available experimental values. An increase in quality set double-ζ to a significant effect on energies, irrespective geometries used. Within same group (I or II), energy predictions MP2 B3LYP vary appreciably. We noticed that, each addition molecule, change M-O ...
acs.org
harvard.edu
sci-hub.se 参考文章(55)
Eric D. Glendening, David Feller, Cation-Water Interactions: The M+(H2O)n Clusters for Alkali Metals, M = Li, Na, K, Rb, and Cs The Journal of Physical Chemistry. ,vol. 99, pp. 3060- 3067 ,(1995) , 10.1021/J100010A015
Christian Krekeler, Berk Hess, Luigi Delle Site, Density functional study of ion hydration for the alkali metal ions (Li+,Na+,K+) and the halide ions (F-,Br-,Cl-) Journal of Chemical Physics. ,vol. 125, pp. 054305- ,(2006) , 10.1063/1.2218338
Alan K. Soper, Kristian Weckström, Ion solvation and water structure in potassium halide aqueous solutions. Biophysical Chemistry. ,vol. 124, pp. 180- 191 ,(2006) , 10.1016/J.BPC.2006.04.009
Michael Peschke, Arthur T. Blades, Paul Kebarle, HYDRATION ENERGIES AND ENTROPIES FOR MG2+, CA2+, SR2+, AND BA2+ FROM GAS-PHASE ION-WATER MOLECULE EQUILIBRIA DETERMINATIONS Journal of Physical Chemistry A. ,vol. 102, pp. 9978- 9985 ,(1998) , 10.1021/JP9821127
A. Srinivas Reddy, Hendrik Zipse, G. Narahari Sastry, Cation−π Interactions of Bare and Coordinatively Saturated Metal Ions: Contrasting Structural and Energetic Characteristics Journal of Physical Chemistry B. ,vol. 111, pp. 11546- 11553 ,(2007) , 10.1021/JP075768L
M. T. Rodgers, P. B. Armentrout, Collision-induced dissociation measurements on Li+(H2O)n, n = 1-6: The first direct measurement of the Li+-OH2 bond energy Journal of Physical Chemistry A. ,vol. 101, pp. 1238- 1249 ,(1997) , 10.1021/JP962170X
Anders Öhrn, Gunnar Karlström, A combined quantum chemical statistical mechanical simulation of the hydration of Li+, Na+, F-, and Cl- Journal of Physical Chemistry B. ,vol. 108, pp. 8452- 8459 ,(2004) , 10.1021/JP049303W
S. Ansell, A.C. Barnes, P.E. Mason, G.W. Neilson, S. Ramos, X-ray and neutron scattering studies of the hydration structure of alkali ions in concentrated aqueous solutions. Biophysical Chemistry. ,vol. 124, pp. 171- 179 ,(2006) , 10.1016/J.BPC.2006.04.018
Sandra E. Rodriguez-Cruz, Rebecca A. Jockusch, Evan R. Williams, HYDRATION ENERGIES OF DIVALENT METAL IONS, CA2+(H2O)N (N = 5-7) AND NI2+(H2O)N (N = 6-8), OBTAINED BY BLACKBODY INFRARED RADIATIVE DISSOCIATION Journal of the American Chemical Society. ,vol. 120, pp. 5842- 5843 ,(1998) , 10.1021/JA980716I
Dolly Vijay, Hendrik Zipse, G. Narahari Sastry, On the Cooperativity of Cation−π and Hydrogen Bonding Interactions Journal of Physical Chemistry B. ,vol. 112, pp. 8863- 8867 ,(2008) , 10.1021/JP804219E