The estimation of the thermochemical radius is very important because most of the properties of the electrolyte solutions are, to some extent, linked to this property. Also, these thermochemical radii can be used to estimate lattice energies, which can be a very important parameter to be evaluated when assessing the possibility of synthesizing new inorganic materials. This study presents a formulation for estimating the thermochemical radii of complex ions. More specifically, these thermochemical radii are estimated using a weighted sum based on the radii of the contributing cations and anions. Also, the influence of the ionic charge on these thermochemical radii is assessed and discussed. Finally, the parameters obtained from the estimation of the thermochemical radii of complex cations are used to estimate cation volumes, and this estimation is then validated through comparison with literature values. As a result, the equations developed for thermochemical radii of complex ions produce predictions that are accurate to within 15% in general, whereas the equation developed to estimate cation volumes produces predictions that are accurate to within 20% considering cation volumes greater than 70 Å.
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http://dx.doi.org/10.1021/acs.inorgchem.7b01205 | DOI Listing |
Phys Chem Chem Phys
December 2021
Binzhou Key Laboratory of Materials Chemistry, College of Chemical Engineering and Safety Engineering, Binzhou University, Binzhou, Shandong, 256600, China.
The Zn-Zn bond as one of the metal-to-metal bonds in clusters and molecules is of fundamental interest in many areas of natural science. Neutral boronyl can be viewed as a σ radical and is found in boronyl metal complexes. However, a complex with the Zn-Zn bond stabilized by boronyl ligands has not been found so far.
View Article and Find Full Text PDFInorg Chem
July 2017
Energy2050, Department of Mechanical Engineering, University of Sheffield, Sheffield S10 2TN, United Kingdom.
The estimation of the thermochemical radius is very important because most of the properties of the electrolyte solutions are, to some extent, linked to this property. Also, these thermochemical radii can be used to estimate lattice energies, which can be a very important parameter to be evaluated when assessing the possibility of synthesizing new inorganic materials. This study presents a formulation for estimating the thermochemical radii of complex ions.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2015
Eltron Research & Development Inc., 4600 Nautilus Court South, Boulder, Colorado 80301-3241, United States.
A recent Monte Carlo (MC) simulation study of the primitive model (PM) of ionic solutions ( Abbas, Z. et al. J.
View Article and Find Full Text PDFNature
November 2012
Department of Biological Chemistry, Weizmann Institute of Science, Rehovot 76100, Israel.
Arsenate and phosphate are abundant on Earth and have striking similarities: nearly identical pK(a) values, similarly charged oxygen atoms, and thermochemical radii that differ by only 4% (ref. 3). Phosphate is indispensable and arsenate is toxic, but this extensive similarity raises the question whether arsenate may substitute for phosphate in certain niches.
View Article and Find Full Text PDFInorg Chem
August 1999
Centre for Molecular Design, Department of Chemistry, University of the Witwatersrand, Johannesburg, P.O. WITS 2050, South Africa.
The linear generalized equation described in this paper provides a further dimension to the prediction of lattice potential energies/enthalpies of ionic solids. First, it offers an alternative (and often more direct) approach to the well-established Kapustinskii equation (whose capabilities have also recently been extended by our recent provision of an extended set of thermochemical radii). Second, it makes possible the acquisition of lattice energy estimates for salts which, up until now, except for simple 1:1 salts, could not be considered because of lack of crystal structure data.
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