34346-16-2

Upstream product

• 1076-43-3 benzene-d6 
• 109-06-8 2-Methyl-pyridine 
• 30504-49-5 azobenzene-d₁₀ 

Downstream Products

• 1070-74-2 acetylene-d2 
• 16954-96-4 diacetylene-d2 
• 1179992-56-3 C₆⁽²⁾H₅*H₂O 

Relevant academic research and scientific papers

Matrix isolation and IR characterization of the benzoyl and benzoylperoxy radicals

The benzoyl radical 1 was synthesized in argon matrices by the thermal reaction of the phenyl radical 2 with CO. The IR spectrum, with the C=O str. vibration at: 1824.4 cm-1 is in good agreement with DFT calculations. The formation of 1 is reve

Photochemistry and reactivity of the phenyl radical-water system: A matrix isolation and computational study

The reaction of the phenyl radical 1 with water has been investigated by using matrix isolation spectroscopy and quantum chemical calculations. The primary thermal product of the reaction between 1 and water is a weakly bound complex stabilized by an OH...π interaction. This complex is photolabile, and visible-light irradiation (λ > 420 nm) results in hydrogen atom transfer from water to radical 1 and the formation of a highly labile complex between benzene and the OH radical. This complex is stable under the conditions of matrix isolation, however, continuous irradiation with λ>420nm light results in the complete destruction of the aromatic system and formation of an acylic unsaturated ketene. The mechanisms of all reaction steps are discussed in the light of ab initio and DFT calculations.

Matrix isolation and spectroscopic characterization of the phenylperoxy radical and its rearranged products

The phenylperoxy radical 1 has been synthesized by the reaction of the phenyl radical 2 with 3O2. Radical 1 could be either generated in the gas phase and subsequently trapped in solid argon at 10 K, or directly synthesized in argon

Matrix Isolation Study of the Dissociation and Isomerization Pathways of Benzene following Corona Discharge Excitation

Reactions of C6H6 and C6D6 after exposure to a corona-excited discharge have been studied by the trapping of products into an argon matrix at 14 K.Infrared spectroscopy was employed to identify product species; most were known species and identified by comparison to literature spectra.Tentative assignments for several previously unreported deuterated products are made.The product distribution included species from both rearrangement and dissociation processes.In general, the product distribution differed from previous UV irradiation studies; a mechanism for product formation is proposed.The effectiveness of the corona excitation discharge as a simple source for the generation of transient organic species for matrix spectroscopic study was confirmed.

Benzene as a Selective Chemical Ionization Reagent Gas

Dilute mixtures of C6H6 or C6D6 in He provide abundant +. or +. ions and small amounts of + or + ions as chemical ionization (CI) reagent ions.The C6H6 or C6D6 CI spectra of alkylbenzenes and alkylanilines contain predominantly M+. ions from reactions of +. or +. and small amounts of MH+ or MD+ ions from reactions of + or +.Benzene CI spectra of aliphatic amines contain M+., fragment ions and sample-size dependent MH+ ions from sample ion-sample molecules reactions.The C6D6 CI spectra of substituted pyridines contain M+. and MD+ ions in different ratios depending on the substituent (which alters the ionization energy of the substituted pyridine), as well as sample-size-dependent MH+ ions from sample ion-sample molecule reactions.Two mechanisms are observed for the formation of MD+ ions: proton transfer from +. or charge transfer from +. to give M+., followed by deuteron transfer from C6D6 to M+..The mechanisms of reactions were established by ion cyclotron resonance (ICR) experiments.Proton transfer from +. or +. is rapid only for compounds for which proton transfer is exothermic and charge transfer is endothermic.For compounds for which both charge transfer and proton transfer are exothermic, charge transfer is the almost exclusive reaction.

Formation of D and H Atoms in the Pyrolysis of Benzene-d6 and Chlorobenzene behind Shock Waves

Dilute mixtures (3-20 ppm) of C6D6 (benzene-d6) were pyrolyzed behind reflected shock waves at temperatures of 1630-1940 K and total pressures of 2-3 atm.Progress of the reaction was followed by analysis for D atoms using resonance absorption spectroscopy.Appearance of D atoms was a first-order process with respect to benzene concentration, and with respect to time during the first part of each experiment.An Arrhenius equation for the formation of D atoms, based on 34 experiments, is kD = 9.7E12 exp(-87100 cal/RT) s-1 with an estimated uncertainty of a factor of 1.5.From measurements of H atoms during pyrolysis of chlorobenzene under similar conditions at 1570-1790 K, the first-order rate constant for the dissociation of chlorobenzene to chlorine atoms and phenyl radicals was found to be k6 = 1.2E14 exp(-90000 cal/RT) s-1, and that for the dissotiation of phenyl radicals to H atoms and other products k3a = 1.2E15 exp(-82000 cal/RT) s-1.With this information, the rate constant for dissociation of benzene-d6 to phenyl-d5 and D atoms was found to be k1D = 4.6E13 exp(-95000 cal/RT) s-1.The rate constant for the exchange reaction H + C6D6 -> C6D5H + D was found to be k4a = 3.2E13 exp(-4200 cal/RT) mol-1 cm3 s-1 over the range 300-1400 K by combining our results with others at lower temperatures.A very simple kinetic model based on a reaction chain with H as carrier can relate our data to other shock-tube work at higher benzene concentrations.