Quantum-chemical calculation of the thermodynamics of multistep hydrolysis of MX4 molecules (M = C, Si, Ge; X = H, F, Cl) in the gas phase

Сенников, П. Г.; Ignatov, Stanislav K.; Sadov, A. E.; Разуваев, А. Г.; Schrems, Otto

doi:10.1134/s0036023609020144

Cited by 4 publications

(2 citation statements)

References 17 publications

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“…(3) and (4)). The above chemical scheme is also typical of the hydrolysis and ammonolysis of chlorides and fluorides of the carbon family elements [14,[20][21][22].…”

Section: Resultsmentioning

confidence: 99%

Arsenic(III) chloride ammonolysis

Galkin¹,

Зеленцов²

2015

Russ. J. Inorg. Chem.

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A systematic study into the scheme of reaction of ammonia with arsenic(III) chloride has been carried out using advanced quantum chemical methods QCISD(T), B3LYP, MP2, CBS QB3, and G2. Cl 2 AsNH 2 , ClAs(NH 2 ) 2 , and As(NH 2 ) 3 can act as intermediates in the course of consecutive amination of AsCl 3 . The activation energy of these stages does not exceed 11 kcal/mol. The formation of an ammonium chloride salt appreciably increases the exothermicity of the reaction.

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“…(3) and (4)). The above chemical scheme is also typical of the hydrolysis and ammonolysis of chlorides and fluorides of the carbon family elements [14,[20][21][22].…”

Section: Resultsmentioning

confidence: 99%

Arsenic(III) chloride ammonolysis

Galkin¹,

Зеленцов²

2015

Russ. J. Inorg. Chem.

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“…14 Other studies have found silane hydrolysis to be kinetically slow at RT, with silanols as the reaction product rather than SiO 2 . 15,16 Mitsui et al determined the amount of trace water in pure monosilane to be about 20 ppb at RT. 17 While this may appear to be a low value, it corresponds to a water partial pressure of 2 × 10 −5 mbar at an absolute pressure of 1000 mbar.…”

Section: Introductionmentioning

confidence: 99%

Gas Phase Reaction of Silane with Water at Different Temperatures and Supported by Plasma

et al. 2023

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The interaction of silane and water is discussed controversially in literature: some authors suggest monosilane and water react kinetically and sufficiently fast enough to remove water, while others state the reaction occurs only at elevated temperatures. This question is of technological interest for the removal of unavoidable water residues in Ar gases. Thermodynamic calculations show that virtually complete removal of water is expected with superstoichiometric silane addition. However, mass spectrometric and infrared spectroscopic experiments give evidence that the addition of monosilane to such an Ar gas at room temperature is unable to remove residual water, which disagrees with some current hypotheses in the literature. This holds even for very high SiH4 concentrations up to 2 vol.-%. Silane reacts with water above temperatures of 555 °C, initiated by the thermal decomposition of silane. A cold dielectric barrier discharge-plasma used for silane and water dissociation enhances reactivity similar to elevated temperatures. Fourier-transformed infrared spectroscopy points toward silanol generation at temperatures between 400 and 550 °C, while quadrupole mass spectrometry indicates the creation of SiOH+, SiHOH+, SiH2OH+, and SiH3OH+. Cold plasmas generate smaller amounts of SiOH+, SiHOH+, and SiH2OH+ compared to elevated temperatures. Reaction products are hydrogen and nanoscaled particles of non-stoichiometric silicon oxides. The silicon-oxide particles produced differ in elemental composition and shape depending on the prevailing water content during decomposition: SiO x generated with residual water appears with relatively smooth surfaces, while the addition of water supports the formation of significantly rougher particle surfaces. Higher initial water contents correlate with higher oxygen contents of the particles.

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Preparation, structure and luminescent performance of Na2SiF6:Re3+ (Re3+ = Eu3+, Tb3+, Ce3+) powders

Zhao¹,

Wang²

2019

Appl. Phys. A

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Quantum-chemical calculation of the thermodynamics of multistep hydrolysis of MX4 molecules (M = C, Si, Ge; X = H, F, Cl) in the gas phase

Cited by 4 publications

References 17 publications

Arsenic(III) chloride ammonolysis

Arsenic(III) chloride ammonolysis

Gas Phase Reaction of Silane with Water at Different Temperatures and Supported by Plasma

Preparation, structure and luminescent performance of Na2SiF6:Re3+ (Re3+ = Eu3+, Tb3+, Ce3+) powders

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