Thermochemistry of organosilicon compounds

Воронков, М. Г.; Klyuchnikov, V.A.; Marenkova, L.I.; Danilova, T. F.; Shvets, G.N.; Tsvetnitskaya, S.I.; Khudobin, Yu. I.

doi:10.1016/0022-328x(91)83175-4

Cited by 14 publications

(2 citation statements)

References 6 publications

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“…This set of 47 molecules excluded 2 potential experimental data sources. Divinyl sulfoxide and methane sulfenic acid each had only a single experimental enthalpy measurement source [33,34] and the measured value for each deviated wildly from our calculated values (8.33 and 10.15 kcal/mol off respectively). This could be due to a weakness of our calculation method or it could be from inaccurate experimental numbers.…”

Section: Benchmarking Of the Calculation Procedurescontrasting

confidence: 61%

Thermochemistry Prediction and Automatic Reaction Mechanism Generation for Oxygenated Sulfur Systems: A Case Study of Dimethyl Sulfide Oxidation

Gillis

Green

2020

ChemSystemsChem

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Automatic mechanism generation is a powerful approach to understanding complex chemical mechanisms. Here we describe the expansion of an open source mechanism creating software, the Reaction Mechanism Generator or RMG, to oxygenated sulfur systems. This principally involved the expansion of thermochemistry estimation techniques for higher valence oxygenated sulfur molecules. As a demonstration of this new tool, we present an automatically generated mechanism describing the oxidation of dimethyl sulfide. This mechanism is then compared to several experimental studies of dimethyl sulfide oxidation. This case study provides insight into the transformation of sulfur species in the atmosphere, especially the formation pathways of sulfoxides, sulfones, and sulfur dioxide. However, the applications of the newly enhanced mechanism generation tool extend far beyond this single system with obvious use in understanding a variety of atmospheric, petrochemical, and other industrial chemistries.

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Section: Benchmarking Of the Calculation Procedurescontrasting

confidence: 61%

Thermochemistry Prediction and Automatic Reaction Mechanism Generation for Oxygenated Sulfur Systems: A Case Study of Dimethyl Sulfide Oxidation

Gillis

Green

2020

ChemSystemsChem

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“…The first fragment has been determined on the base of the formation enthalpies of over fifty peroxides, the second one was determined on the base of five compounds with a triple bound. The value of C-(Si)(H) 3 fragment (kJ×mol -1 ) can be found in the following articles: [21] 44.27; [22][23][24] 40.27; [25] 42.17. All the fragments of organosilicon compounds have been recalculated [21][22][23][24].…”

Section: Resultsmentioning

confidence: 99%

Thermodynamic properties of silicon containing acetylene peroxides

Dibrivny¹,

Van-Chin-Syan²,

Melnyk³

2008

ChChT

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A technique for the explosion combustion of liquid organosilicon peroxides has been developed. Five Silicon containing acetylene peroxides have been investigated thermodynamically. Their combustion and evaporation enthalpies have been determined. Formation enthalpies of the compounds concerned in the condensed and gaseous states have been calculated. The magnitudes of two fragments for Benson additive scheme of formation enthalpies have been determined.

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Silylation of substituted benzhydroxamic acids: NMR spectra (13C,15N and29Si) and structure oftert-butyldimethylsilyl derivatives

Schraml

Kvı́čalová

Soukupová

et al. 1999

J. Phys. Org. Chem.

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Twelve para‐ and meta‐substituted benzhydroxamic acids were subjected to exhaustive silylation with N‐(tert‐butyldimethylsilyl)‐N‐methyltrifluoroacetamide (with 1% of tert‐butyldimethylsilyl chloride as a catalyst). In all cases only one product was isolated. According to the assigned NMR spectra (13C, 15N, and 29Si), the product is the Z‐O1, O4‐bis(tert‐butyldimethylsilyl) derivative of substituted benzhydroximic acid, independently of the nature of the para or meta substituent. For structure determination, the 29Si shifts and 1J(13C, 13CN) coupling constants are decisive. The chemical shifts (13C, 15N, 29Si) show dependences on the substituent constants of various kinds: even the 13C shift of the sixth atom from the benzene ring varies with substitution. The 13C and 15N chemical shifts of the CN moiety exhibit opposite dependences on the substituent; the 29Si shifts of the two silicon atoms are almost equally sensitive to the substituent effects despite their different distances from the substituent. Copyright © 1999 John Wiley & Sons, Ltd.

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Thermochemistry of organosilicon compounds

Cited by 14 publications

References 6 publications

Thermochemistry Prediction and Automatic Reaction Mechanism Generation for Oxygenated Sulfur Systems: A Case Study of Dimethyl Sulfide Oxidation

Thermochemistry Prediction and Automatic Reaction Mechanism Generation for Oxygenated Sulfur Systems: A Case Study of Dimethyl Sulfide Oxidation

Thermodynamic properties of silicon containing acetylene peroxides

Silylation of substituted benzhydroxamic acids: NMR spectra (13C,15N and29Si) and structure oftert-butyldimethylsilyl derivatives

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