Microsolvation and hydration enthalpies of CaS2O3(H2O) n ( n = 0-19) and S2O3 2−(H2O) n ( n = 0-16): an ab initio study
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2638-9 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2638-9 | ||
| 245 | 0 | 0 | |a Microsolvation and hydration enthalpies of CaS2O3(H2O) n ( n = 0-19) and S2O3 2−(H2O) n ( n = 0-16): an ab initio study |h [Elektronische Daten] |c [Victor Rosas-García, Isabel del Carmen Sáenz-Tavera, María del Rosario Rojas-Unda] |
| 520 | 3 | |a We studied microhydrated calcium thiosulfate and its ions at the restricted Hartree-Fock RHF/6-31G* level of theory. A semiempirical molecular dynamics search of progressively more hydrated species provided lowest-energy configurations that were then fully optimized and characterized as energy minima at the RHF/6-31G* level of theory. The first solvation shell of calcium thiosulfate contains 18 water molecules, while the first solvation shell of thiosulfate ion consists of 15 water molecules. QTAIM calculations show hydrogen bonding to sulfur. At 298.15K, we estimate the total standard enthalpies of hydration for thiosulfate ion and calcium thiosulfate at infinite dilution as −301kcalmol−1 and −335kcalmol−1, respectively. The dissociation of hydrated calcium thiosulfate at infinite dilution is predicted to be an endothermic process with an enthalpy of 262kcalmol−1. Based on some experimental data, the predominant form of calcium thiosulfate in solution is predicted to be the contact ion pair. Graphical Abstract Hydrated calcium thiosulfate, showing the first solvation shell | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Ab initio |2 nationallicence | |
| 690 | 7 | |a Calcium thiosulfate |2 nationallicence | |
| 690 | 7 | |a Hydration enthalpy |2 nationallicence | |
| 690 | 7 | |a Hydration shell |2 nationallicence | |
| 690 | 7 | |a Thiosulfate ion |2 nationallicence | |
| 700 | 1 | |a Rosas-García |D Victor |u Facultad de Ciencias Químicas, Universidad Autónoma de Nuevo León, UANL, Ave. Universidad S/N, Ciudad Universitaria, C. P. 66451, San Nicolás de los Garza, N. L., Mexico |4 aut | |
| 700 | 1 | |a Sáenz-Tavera |D Isabel del Carmen |u Facultad de Ciencias Químicas, Universidad Autónoma de Nuevo León, UANL, Ave. Universidad S/N, Ciudad Universitaria, C. P. 66451, San Nicolás de los Garza, N. L., Mexico |4 aut | |
| 700 | 1 | |a Rojas-Unda |D María del Rosario |u Facultad de Ciencias Químicas, Universidad Autónoma de Nuevo León, UANL, Ave. Universidad S/N, Ciudad Universitaria, C. P. 66451, San Nicolás de los Garza, N. L., Mexico |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/4(2015-04-01), 1-9 |x 1610-2940 |q 21:4<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2638-9 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2638-9 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Rosas-García |D Victor |u Facultad de Ciencias Químicas, Universidad Autónoma de Nuevo León, UANL, Ave. Universidad S/N, Ciudad Universitaria, C. P. 66451, San Nicolás de los Garza, N. L., Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Sáenz-Tavera |D Isabel del Carmen |u Facultad de Ciencias Químicas, Universidad Autónoma de Nuevo León, UANL, Ave. Universidad S/N, Ciudad Universitaria, C. P. 66451, San Nicolás de los Garza, N. L., Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Rojas-Unda |D María del Rosario |u Facultad de Ciencias Químicas, Universidad Autónoma de Nuevo León, UANL, Ave. Universidad S/N, Ciudad Universitaria, C. P. 66451, San Nicolás de los Garza, N. L., Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/4(2015-04-01), 1-9 |x 1610-2940 |q 21:4<1 |1 2015 |2 21 |o 894 | ||