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A silylene-stabilized distannavinylidene with a highly labile substituent
Vinylidene and its heavier analogues are fundamentally important in synthetic chemistry, but their stabilization and structural characterization...
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Synthesis and properties of poly(silylene bis(ethynylphenoxy)diphenylsulfone)
Poly(silylene arylacetylene) resins have good mechanical properties and excellent heat resistance. In this paper, bis(ethynylphenoxy) diphenylsulfone...
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A bis(silylene)-stabilized diphosphorus compound and its reactivity as a monophosphorus anion transfer reagent
In contrast to the well-established transition-metal-mediated activation of white phosphorus (P 4 ), the metal-free direct functionalization of P 4 has...
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Generation, bonding and reactivity of transient zinc-substituted silylenes
The metal-substituted silylenes are of high interest, as the theoretical studies indicated that the silylenes with electropositive substituents have...
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Electronic effects of substituents on the reactivity of silenes: a computational analysis
Computational analysis has been carried out to understand the electronic effect of substituents on the reactivity of silenes. Three types of...
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Synthesis and reactivity of the complexes [(dpp-bian)SiCl2] and [(dpp-bian)Si{FeCp(CO)}2(μ-CO)] (dpp-bian is 1,2-bis[(2,6-diisopropylphenyl)imino]acenaphthene)
The complex [(dpp-bian)SiCl 2 ] ( 1 ) was synthesized by the reaction of the free 1,2-bis[(2,6-diisopropylphenyl)imino]acenaphthene (dpp-bian) ligand...
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Estimating the Stability and Reactivity of Bicyclic Silylenes and their Halogenated Derivatives at DFT
We have compared and contrasted the effect of the halogen substituents on the stability and reactivity of singlet (s) and triplet (t) forms of...
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Thermal decomposition pathways of chlorinated trisilanes
Chlorinated trisilanes are important precursors for low-temperature deposition of silicon nitride thin films. However, the thermal decomposition may...
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Substituent Effect On Structure, Stability, and Electronic Properties of the Novel Bicyclic Silylenes at DFT
The density functional theory (DFT) calculations are carried out to assay the effects of nitrogen atoms on the stability and reactivity of singlet...
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The formation of H···X hydrogen bond, C···X carbon-halide or Si···X tetrel bonds on the silylene-halogen dimers (X = F or Cl): intermolecular strength, molecular orbital interactions and prediction of covalency
The optimized geometries of the CH 4 Si···F 2 , C 2 H 6 Si···F 2 , CH 4 Si···Cl 2 and C 2 H 6 Si···Cl 2 complexes were obtained at the MP2/aug-cc-pVDZ level of theory....
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Nonclassical complex of dichlorosilylene with CO: direct spectroscopic detection
A complex between SiCl 2 and CO of the 1:1 composition with coordination of the silylene to the C atom of carbon monoxide is detected in Ar matrices...
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Thermal and thermoxidative decomposition of a heat-resistant poly(dimethylsilylene ethynylenephenyleneethynylene) resin
Poly(silylene arylacetylene) resins (PSA resins) show excellent thermal stability under inert atmosphere but weak thermoxidative stability under...
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New Hydroxylated Cyclic and Acyclic Silylenes Via DFT
We have scrutinized thirteen new derivatives of cyclic and acyclic silylenes and compared their structural and thermodynamic parameters, at...
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Substitution effects on novel bicyclo[2.2.1]hepta-7-silylenes by DFT
Substitution effects on stability (ΔΕ s-t ) of novel singlet and triplet forms of bicyclo[2.2.1]hepta-7-silylenes are compared and contrasted, at...
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In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid
Si- and Ge-doped imidazolium has been designed to analyze their stability, reactivity, and aromaticity. The first principle calculation on twelve...
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Unraveling the reaction pathways of cyclotrisilenes: a computational analysis
Cyclotrisilenes can pursue four types of reaction pathways with unsaturated substrates: π -addition, σ -insertion, exocyclic σ -insertion, and...
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A silicon–carbonyl complex stable at room temperature
Main-group-element compounds with energetically high-lying donor and low-lying acceptor orbitals are able to mimic chemical bonding motifs and...
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Borasilylenes in Focus: Topological Effects of Nitrogen Atoms by DFT
DFT calculations in combination with appropriate isodesmic reactions are employed to assess topological effects of nitrogens on thermodynamic...
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Electronic effects of the substituted dopants on stability and reactivity of difuranosilapyridine-4-ylidenes: DFT approach
Following our quest for N -heterocyclic Hammick silylenes, we have to probe the electronegative and electropositive substitutions on the singlet ( s )...
