Theoretical study of the hydrolysis of chlorosilane

Szabó, Gergő; Szieberth, Dénes; Nyulászi, László

doi:10.1007/s11224-014-0543-y

Cited by 16 publications

(7 citation statements)

References 34 publications

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“…Hydrolysis of sulfur dioxide with water associates is remarkable for the negative activation energy, whereas the similar reaction with monomeric water shows a significantly high activation barrier [33]. The enhanced reactivity of water associates has been demonstrated for chlorosilanes hydrolysis [34]. Hence, a set of quantum-chemical simulation data leads to conclusion that the enhancement of the hydrogen-bonded complexes reactivity as compared to that of the monomeric components is likely a common feature of many organic reactions.…”

Section: Catalysis Of Carbamate-azomethinenol Tautomeric Transformatimentioning

confidence: 98%

Alcohol associates as catalysts of tautomeric transformations

et al. 2015

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The B3LYP/6-311++G(df,p) quantum-chemical simulation has revealed that linear associates of methanol catalyze the ketone-enol, nitro-aci-nitro, and carbamate-azomethinenol tautomeric transformations. All the reactions proceed via the coherent transition states. The catalytic effect is enhanced with the increased alcohol degree of association. The acid-base properties of methanol are changed similarly.

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Section: Catalysis Of Carbamate-azomethinenol Tautomeric Transformatimentioning

confidence: 98%

Alcohol associates as catalysts of tautomeric transformations

et al. 2015

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“…[ 18 F]arylfluorosilanes can be synthesized from their corresponding silanes, silanols and fluorosilanes. They have also been synthesized from chlorosilanes and alkoxysilanes, but both undergo rapid hydrolysis when in aqueous solutions ( Szabó et al, 2014 ; Issa et al, 2019 ). Thus, they have a very limited applicability for the direct radiolabeling of proteins.…”

Section: Strategies For Directly Radiolabeling Peptides and Proteins With Through Heteroatom-and Metal-[ 18 F]fluoridementioning

confidence: 99%

Reaction of [18F]Fluoride at Heteroatoms and Metals for Imaging of Peptides and Proteins by Positron Emission Tomography

2021

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The ability to radiolabel proteins with [18F]fluoride enables the use of positron emission tomography (PET) for the early detection, staging and diagnosis of disease. The direct fluorination of native proteins through C-F bond formation is, however, a difficult task. The aqueous environments required by proteins severely hampers fluorination yields while the dry, organic solvents that promote nucleophilic fluorination can denature proteins. To circumvent these issues, indirect fluorination methods making use of prosthetic groups that are first fluorinated and then conjugated to a protein have become commonplace. But, when it comes to the radiofluorination of proteins, these indirect methods are not always suited to the short half-life of the fluorine-18 radionuclide (110 min). This review explores radiofluorination through bond formation with fluoride at boron, metal complexes, silicon, phosphorus and sulfur. The potential for these techniques to be used for the direct, aqueous radiolabeling of proteins with [18F]fluoride is discussed.

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“…DFT, MP2, and coupled cluster methods were employed by Szabó et al [78] to investigate the reaction mechanism between chlorosilane and water clusters (n water molecules = 1-10). The reaction pathway was calculated to be highly dependent on the number of the reactant molecules.…”

Section: Issuementioning

confidence: 99%

Interplay of thermochemistry and Structural Chemistry, the journal (Volume 26, 2015, Issues 1–2) and the discipline

2016

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The contents of issues 1 and 2 of Structural Chemistry from the calendar year 2015 are summarized in the present review. A brief thermochemical commentary and possible guidelines for future research are added to the summary of each paper. Abbreviations AdNDP Adaptive natural density partitioning AIM Atoms in molecules BNNT Boron nitride nanotube CBS Complete basis set DFT Density functional theory HF Hartree-Fock GIAO Gauge-independent atomic orbital HOMO Highest occupied molecular orbital LMO-EDA Localized molecular orbital energy decomposition analysis LUMO Lowest unoccupied molecular orbital MD Molecular dynamics MP2 Second-order Møller-Plesset perturbation NBO Natural bond orbital NMR Nuclear magnetic resonance NT Nanotube ONIOM Our own N-layered integrated molecular orbital and molecular mechanics PCM Polarized continuum model QM/MM Quantum mechanics molecular mechanics QSAR Quantitative structure activity relationship QTAIM Quantum theory of atoms in molecules SAC-CI Symmetry-adapted cluster configuration interaction SAPT Symmetry-adapted perturbation theory SW Stone-Wales TD Time-dependent

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Theoretical study of the hydrolysis of chlorosilane

Cited by 16 publications

References 34 publications

Alcohol associates as catalysts of tautomeric transformations

Alcohol associates as catalysts of tautomeric transformations

Reaction of [18F]Fluoride at Heteroatoms and Metals for Imaging of Peptides and Proteins by Positron Emission Tomography

Interplay of thermochemistry and Structural Chemistry, the journal (Volume 26, 2015, Issues 1–2) and the discipline

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