Formation of C<sub>6</sub>H<sub>6</sub>Isomers by Recombination of Propynyl in the System Sodium Vapour/Propynylhalide

Alkemade, U.; Homann, K. H.

doi:10.1524/zpch.1989.161.part_1_2.019

Cited by 158 publications

(123 citation statements)

References 26 publications

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“…36,37 The formation of propargyl is believed to be a significant step in the formation of simple aromatic hydrocarbons and thus polycyclic aromatic hydrocarbons and soot. [36][37][38][39][40][41][42][43] The major route to propargyl proposed by Miller and Melius 36 involves the insertion of singlet methylene into acetylene to form C 3 H 4 , which isomerizes before decomposing to propargyl. The rate constant for the reaction of singlet methylene with acetylene to form C 3 H 4 and eventually propargyl has been measured experimentally by several different methods over the past 20 years.…”

Section: Dvϸbv ͑1͒mentioning

confidence: 99%

Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver

Frankcombe

Smith

2003

The Journal of Chemical Physics

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Articles you may be interested inIn this paper we propose a novel fast and linearly scalable method for solving master equations arising in the context of gas-phase reactive systems, based on an existent stiff ordinary differential equation integrator. The required solution of a linear system involving the Jacobian matrix is achieved using the GMRES iteration preconditioned using the diffusion approximation to the master equation. In this way we avoid the cubic scaling of traditional master equation solution methods and maintain the low temperature robustness of numerical integration. The method is tested using a master equation modelling the formation of propargyl from the reaction of singlet methylene with acetylene, proceeding through long lived isomerizing intermediates.

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Section: Dvϸbv ͑1͒mentioning

confidence: 99%

Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver

Frankcombe

Smith

2003

The Journal of Chemical Physics

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“…[27,29,30] Furthermore, theoretical studies by Miller and Melius [28] and, more recently, by Miller and Klippenstein [31] showed that the addition of two propargyl radicals accounts satisfactorily for several experimental results concerning either benzene or phenyl radical formation.…”

Section: -Ring Closure In C3h3 +C4h2mentioning

confidence: 99%

First carbon ring closures started by the combustive radical addition of propargyl to butadiyne. A theoretical study

Maranzana¹,

Indarto²,

Ghigo³

et al. 2013

Combustion and Flame

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“…In light of its role in sooting flames, the propargyl radical has been the focus of particular experimental attention [91][92][93][94]. Propargyl is one of the simplest conjugated systems with an odd number of electrons, also making it the focus of considerable theoretical study [95][96][97][98].…”

Section: Radical Monomers In Helium Dropletsmentioning

confidence: 99%

Spectroscopy of free radicals and radical containing entrance-channel complexes in superfluid helium nanodroplets

Küpper¹,

Merritt²

2007

International Reviews in Physical Chemistry

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The spectroscopy of free radicals and radical containing entrance-channel complexes embedded in superfluid helium nano-droplets is reviewed. The collection of dopants inside individual droplets in the beam represents a micro-canonical ensemble, and as such each droplet may be considered an isolated cryo-reactor. The unique properties of the droplets, namely their low temperature (0.4 K) and fast cooling rates (∼ 10 16 K s −1 ) provides novel opportunities for the formation and high-resolution studies of molecular complexes containing one or more free radicals. The production methods of radicals are discussed in light of their applicability for embedding the radicals in helium droplets. The spectroscopic studies performed to date on molecular radicals and on entrance / exitchannel complexes of radicals with stable molecules are detailed. The observed complexes provide new information on the potential energy surfaces of several fundamental chemical reactions and on the intermolecular interactions present in open-shell systems. Prospects of further experiments of radicals embedded in helium droplets are discussed, especially the possibilities to prepare and study high-energy structures and their controlled manipulation, as well as the possibility of fundamental physics experiments.

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Formation of C₆H₆Isomers by Recombination of Propynyl in the System Sodium Vapour/Propynylhalide

Cited by 158 publications

References 26 publications

Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver

Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver

First carbon ring closures started by the combustive radical addition of propargyl to butadiyne. A theoretical study

Spectroscopy of free radicals and radical containing entrance-channel complexes in superfluid helium nanodroplets

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Formation of C6H6Isomers by Recombination of Propynyl in the System Sodium Vapour/Propynylhalide

Cited by 158 publications

References 26 publications

Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver

Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver

First carbon ring closures started by the combustive radical addition of propargyl to butadiyne. A theoretical study

Spectroscopy of free radicals and radical containing entrance-channel complexes in superfluid helium nanodroplets

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Formation of C₆H₆Isomers by Recombination of Propynyl in the System Sodium Vapour/Propynylhalide