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Microsolvation and hydration enthalpies of CaC2O4(H2O) n (n = 0-16) and C2O4 2-(H2O) n (n = 0-14): an ab initio study

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An Erratum to this article was published on 05 July 2016

Abstract

We studied hydrated calcium oxalate and its ions at the restricted Hartree–Fock RHF/6-31G* level of theory. Performing a configurational search seems to improve the fit of the HF/6-31G* level to experimental data. The first solvation shell of calcium oxalate contains 13 water molecules, while the first solvation shell of oxalate ion is formed by 14 water molecules. The first solvation shell of Ca(II) is formed by six water molecules, while the second shell contains five. At 298.15 K, we estimate the asymptotic limits (infinite dilution) of the total standard enthalpies of hydration for Ca(II), oxalate ion and calcium oxalate as −480.78, –302.78 and –312.73 kcal mol−1, resp. The dissociation of hydrated calcium oxalate is an endothermic process with an asymptotic limit of +470.84 kcal mol−1.

CaC2O4(H2O)16 and C2O4 2-(H2O)14

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Acknowledgments

The authors wish to acknowledge funding from Universidad Autónoma de Nuevo León through the Programa de Apoyo a la Investigación Científica y Tecnológica (PAICyT) program (grants #CN067-09 and #CA1731-07), and from Facultad de Ciencias Químicas.

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  1. Facultad de Ciencias Químicas, Universidad Autónoma de Nuevo León (UANL), Ave. Pedro de Alba S/N, Ciudad Universitaria, San Nicolás de los Garza, N. L., Mexico, 66451

    Victor M. Rosas-García, Isabel del Carmen Sáenz-Tavera, Verónica Janeth Rodríguez-Herrera & Benjamín Raymundo Garza-Campos

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  1. Victor M. Rosas-García
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  2. Isabel del Carmen Sáenz-Tavera
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Correspondence to Victor M. Rosas-García.

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An erratum to this article is available at http://dx.doi.org/10.1007/s00894-016-3057-2.

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Rosas-García, V.M., del Carmen Sáenz-Tavera, I., Rodríguez-Herrera, V.J. et al. Microsolvation and hydration enthalpies of CaC2O4(H2O) n (n = 0-16) and C2O4 2-(H2O) n (n = 0-14): an ab initio study. J Mol Model 19, 1459–1471 (2013). https://doi.org/10.1007/s00894-012-1707-6

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