Selective alkane transformations via radicals and radical cations: Insights into the activation step from experiment and theory

AA Fokin, PR Schreiner - Chemical reviews, 2002 - ACS Publications
As the main constituent of natural gas, alkanes are arguably Nature's most plentiful organic
base chemicals that are easily accessible. Chemists have long coveted the use of alkanes …

Plasma-chemical reactions: low pressure acetylene plasmas

J Benedikt - Journal of Physics D: Applied Physics, 2010 - iopscience.iop.org
Reactive plasmas are a well-known tool for material synthesis and surface modification.
They offer a unique combination of non-equilibrium electron and ion driven plasma …

EStokTP: electronic structure to temperature-and pressure-dependent rate constants—a code for automatically predicting the thermal kinetics of reactions

C Cavallotti, M Pelucchi, Y Georgievskii… - Journal of chemical …, 2018 - ACS Publications
A priori rate predictions for gas phase reactions have undergone a gradual but dramatic
transformation, with current predictions often rivaling the accuracy of the best available …

Gas-phase preparation of silylacetylene (SiH3CCH) through a counterintuitive ethynyl radical (C2H) insertion

SJ Goettl, A Vincent, MX Silva, Z Yang, BRL Galvão… - Science …, 2024 - science.org
Elementary reaction mechanisms constitute a fundamental infrastructure for chemical
processes as a whole. However, while these mechanisms are well understood for second …

Reaction of the C2H Radical with 1-Butyne (C4H6): Low-Temperature Kinetics and Isomer-Specific Product Detection

S Soorkia, AJ Trevitt, TM Selby, DL Osborn… - The Journal of …, 2010 - ACS Publications
The rate coefficient for the reaction of the ethynyl radical (C2H) with 1-butyne (H C C
CH2 CH3) is measured in a pulsed Laval nozzle apparatus. Ethynyl radicals are formed by …

High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems

B Temelso, CD Sherrill, RC Merkle… - The Journal of Physical …, 2006 - ACS Publications
Symmetric and nonsymmetric hydrogen abstraction reactions are studied using state-of-the-
art ab initio electronic structure methods. Second-order Møller− Plesset perturbation theory …

Kinetics of C2H Reactions with Hydrocarbons and Nitriles in the 104−296 K Temperature Range

B Nizamov, SR Leone - The Journal of Physical Chemistry A, 2004 - ACS Publications
Reactions of C2H with isobutane (k 1), 1-butene (k 2), isobutylene (k 3), 1, 3-butadiene (k 4),
methyl cyanide (k 5), ethyl cyanide (k 6), and propyl cyanide (k 7) are studied at low …

Abstraction and addition kinetics of c 2 h radicals with ch 4, c 2 h 6, c 3 h 8, c 2 h 4, and c 3 h 6: Cvt/sct/ispe and hybrid meta-dft methods

MR Dash, B Rajakumar - Physical Chemistry Chemical Physics, 2015 - pubs.rsc.org
Rate coefficients for the reactions of C2H radicals with methane (k1), ethane (k2), propane
(k3), ethylene (k4), and propylene (k5) were computed using canonical variational transition …

Experimental and Theoretical Studies of the Methylidyne CH(X2Π) Radical Reaction with Ethane (C2H6): Overall Rate Constant and Product Channels

N Galland, F Caralp, Y Hannachi… - The Journal of …, 2003 - ACS Publications
The reaction of CH with ethane was studied, at room temperature, in a low-pressure fast-flow
reactor. CH (X2Π, v= 0) radicals were obtained from the reactions of CHBr3 with potassium …

Reaction of methylidyne CH (X2Π) radical with CH4 and H2S: overall rate constant and absolute atomic hydrogen production

P Fleurat-Lessard, JC Rayez, A Bergeat, JC Loison - Chemical physics, 2002 - Elsevier
The CH+ CH4 and H2S reactions were studied, at room temperature, in a low-pressure fast-
flow reactor. CH (X 2Π, v= 0) radicals were obtained from the reaction of CHBr3 with …