Journal Article10.1016/J.CPLETT.2011.09.038
A theoretical study on orthosilicic acid dissociation in water clusters
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TL;DR: In this article, the orthosilicic acid dissociation in water clusters has been studied within quantum chemical methods of Hartree-Fock, density functional theory with functionals В3LYP and M06-2X, and by means of the second order Moller-Plesset perturbance theory with 6-311++G(d,p) basis set.
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About: This article is published in Chemical Physics Letters. The article was published on 27 Oct 2011. The article focuses on the topics: Dissociation (chemistry) & Density functional theory.
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Citations
Compositional effects on Si-OH bond length in hydrous silicates with implications for trends in the SiOH acidity
TL;DR: In this paper, a statistical analysis of Si-OH bond lengths in crystalline hydrogen silicates with well-determined structures with a special emphasis placed on effects of the silicate composition is presented.
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Study of the mechanism of influence of carbon nanotubes surface chemistry on the mechanical properties of fiberglass
O. A. Cherniuk,E. M. Demianenko,M. I. Terets,S. V. Zhuravskyi,S. M. Makhno,V. V. Lobanov,Mykola T. Kartel,Yu. I. Sementsov +7 more
TL;DR: In this paper, the interaction of the epoxy component of fiberglass with the surface of a nanocarbon filler (multilayer carbon nanotubes) was investigated by experimental and quantum-chemical methods.
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Exploration of the reactivity of N2O5 with two Si(OH)4 monomers using electronic structure methods
TL;DR: In this article, a first step towards understanding the interaction of N2O5 with the hydroxyl groups of silica particles was made using MP2 single point calculations on the B3LYP optimized geometries and including B3lyP thermodynamic corrections.
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Conformational analysis and vibrational spectroscopic studies of tetraethoxysilane and its hydrolysis products: A DFT prediction
TL;DR: In this paper, the density functional theory was used to carry out conformational and vibrational analyses of tetraethoxysilane (TEOS) and its hydrolysis products (Si(OCH 2 CH 3 ) 4− n (OH) n, n ǫ = 1-4).
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A quantum chemical analysis of dependence of the protolytic properties of silica primary particles on their composition and spatial structure
A. A. Kravchenko,E. M. Demianenko,O. V. Filonenko,A. G. Grebenyuk,V. V. Lobanov,M. I. Terets +5 more
- 30 Dec 2017
TL;DR: In this article, the protolytic equilibrium of silica surface is examined, because the structure of its hydroxylic layer determines its properties, and when silicic acid is polymerized, an increase in the molecular mass of the particles formed and the acidic properties of oligomers are changed.
References
On the Molecular Basis of Water Hydrolysis. A Detailed ab Initio Study
TL;DR: In this article, a refined study of the water hydrolysis was made at the HF-MP2 level, with full counterpoise correction and many-body analysis, showing that at least two water molecules should act as promoters of the reaction while the molecules intervening in the concerted double proton transfer can be distinguished in the reactants structure by its large three-body nonadditive interaction.
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Theoretical study of carboxylic acids with explicit water molecules
Krum Chuchev,Joseph J. BelBruno +1 more
TL;DR: In this article, the H13O6+ ion appears as a common structural unit for dissociated carboxylic acids and is found to stabilize the dissociated ion pair of these weak acids at the B3LYP/6-31++G** level of theory.
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Theoretical investigation of ionic dissociations of fluorosulfonic acid in microsolvated clusters
Shujin Li,Kevin H. Weber,Fu-Ming Tao,Renao Gu +3 more
- 21 Apr 2006
TL;DR: In this paper, the equilibrium structures, binding energies, and harmonic frequencies of fluorosulfonic acid (HSO3F) were investigated by density functional theory and ab initio molecular orbital theory.
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Structure and properties of hydrated complexes of methylphosphonic acids
TL;DR: In this paper, the electronic structure and geometry of the hydrated complexes of methylphosphonic acids were investigated by the Density Functional Theory Method (B3LYP functional with 6-31G ∗∗ basis set).
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