Thermochemistry of silicic acid deprotonation: Comparison of gas-phase and solvated DFT calculations to experiment

Geochimica et Cosmochimica Acta

Volumn 65, Issue 24, 2001, Pages 4435-4443

  Sefcik, J ^a   Goddard III, W A ^b  

^a ETH ZURICH   (Switzerland)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MINERAL ALTERATION; SILICIC ACID; THERMOCHEMISTRY;

EID: 0035677509     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0016-7037(01)00739-6     Document Type: Article

References (59)

1. Structural characterization of pentacoordinate silicon in a calcium silicate
2. Standard thermodynamics of transfer: Uses and misuses
3. Solvation thermodynamics of nonionic solutes
4. Neutral and anionic hypervalent silicon complexes in silanol polymerization
5. Group contributions to the thermodynamic properties of non-ionic organic solutes in dilute aqueous solution
6. Computer modeling of nucleation, growth and templating in hydrothermal synthesis
7. JANAF Thermochemical Tables
8. Reactivity of pentacoordinate and hexacoordinate silicon compounds and their role as reaction intermediates
9. Gas-phase and computational studies of pentacoordinate silicon
10. A theoretical study of the silanol polymerization mechanism
11. -
12. Ab initio study of the initial steps of hydrothermal zeolite synthesis and of sol-gel processes
13. Thermodynamics of Ion Hydration
14. A thermodynamic analysis of the first solvation shells of alkali and halide ions in liquid water and in the gas phase
15. The stereochemistry of nucleophilic substitution at tetracoordinated silicon
16. Comparison of phosphorus and silicon: Hypervalency, stereochemistry, and reactivity
17. Aqueous hypervalent silicon complexes with aliphatic sugar acids
18. 4]: Basis set and electron correlation effects on molecular structures, atomic charges, infrared spectra, and potential energies
19. Molecular dynamics and diffusion in silicate melts
20. 3 T-(OH) species and the hydrolysis of a three-membered aluminosilicate ring
21. 1- and the deprotonation of orthosilicic acid in basic solutions
22. Ab initio quantum-mechanical calculations of water-rock interactions: Adsorption and hydrolysis reactions
23. Application of computer modelling to the mechanism of synthesis of microporous catalytic materials
24. Pentacoordinate silicon intermediate states during silicate condensation and decondensation: Crystallographic support
25. Absolute pKa calculations with continuum dielectric methods
26. Thermodynamics of solvation of ions. Part 5. Gibbs free energy of hydration at 298.15 K
27. A simple empirical model describing the thermodynamics of hydration of ions of widely varying charges, sizes and shapes
28. 29Si NMR chemical shifts of silicate species: Ab initio study of environment and structure effects
29. Ab initio studies of silica-based clusters. Part I. Energies and conformations of simple clusters
30. 3 glasses and liquids: A study by NMR and IR spectroscopy and MD simulations
31. A molecular dynamics study of solvated orthosilicic acid and orthosilicate anion using parameterized potentials
32. Gas-phase acidities of tetrahedral oxyacids from ab initio electronic structure theory
33. Kinetic and thermodynamic issues in sol-gel processes starting from silicon alkoxides
34. Thermochemistry of aqueous silicate solution precursors to ceramics
35. NMR evidence for 5-coordinated silicon in a silicate glass at atmospheric pressure
36. Ab initio study of the stabilization of multiply charged anions in water
37. 2-
38. Accurate first principles calculation of molecular charge distributions and solvation energies from ab initio quantum mechanics and continuum dielectric theory
39. Calculation of the aqueous solvation free energy of the proton
40. Choice of computational techniques and molecular models for ab initio calculations pertaining to solid silicates
41. The proton's absolute aqueous enthalpy and gibbs free energy of solvation from cluster-ion solvation data
42. -
43. Calculating the acidity of silanols and related oxyacids in aqueous solution
44. The NBS tables of chemical thermodynamic properties
45. Bidentate oxygen donor chelates of silicon, germanium and tin
46. + catalysis
47. - catalysis
48. Silicon coordination and speciation changes in a silicate liquid at high pressure