Thermal Decomposition of NCN: Shock-Tube Study, Quantum Chemical Calculations, and Master-Equation Modeling

Busch, Anna; González-García, Núria; Lendvay, György; Olzmann, Matthias

doi:10.1021/acs.jpca.5b01347

Cited by 14 publications

(25 citation statements)

References 51 publications

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“…the literature, which is in excellent agreement with our work, was concerned with the unimolecular decomposition of NCN using the C-ARAS technique [8,9]. So far, no experimental high-temperature rate constant measurements have been performed for the reaction with molecular oxygen…”

Section: Introductionsupporting

confidence: 87%

“…These studies include the reactions NCN + NO, NO 2 , NCN + NCN, O, and M as well as NCN + H and NCN + H 2 . The only other direct study reported in the literature, which is in excellent agreement with our work, was concerned with the unimolecular decomposition of NCN using the C‐ARAS technique . So far, no experimental high‐temperature rate constant measurements have been performed for the reaction with molecular oxygen

\begin{matrix} true \\ right NCN + O_{2} \to products . \end{matrix}

…”

Section: Introductionsupporting

confidence: 78%

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Shock Tube Measurements of the Rate Constant of the Reaction NCN + O₂

Faßheber

Friedrichs

2015

Int J of Chemical Kinetics

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The rate constant of the comparably slow bimolecular NCN radical reaction NCN + O 2 has been measured for the first time under combustion relevant conditions using the shock tube method. The thermal decomposition of cyanogen azide (NCN 3 ) served as a clean high-temperature source of NCN radicals. NCN concentration-time profiles have been detected by narrow-bandwidth laser absorption atν = 30383.11 cm −1 . The experiments behind incident shock waves have been performed with up to 17% O 2 in the reaction gas mixture. At such high O 2 mole fractions, it was necessary to take O 2 relaxation into account that caused a gradual decrease of the temperature during the experiment. Moreover, following fast decomposition of NCN 3 and collision-induced intersystem crossing of the initially formed singlet NCN to its triplet ground state, an unexpected and slow additional formation of triplet NCN has been observed on a 100-μs timescale. This delayed NCN formation was attributed to a fast recombination of 1 NCN with O 2 forming a 3 NCNOO adduct acting as a reservoir species for NCN. Rate constant data for the reaction NCN + O 2 have been measured at temperatures between 1674 and 2308 K.

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Section: Introductionsupporting

confidence: 87%

\begin{matrix} true \\ right NCN + O_{2} \to products . \end{matrix}

…”

Section: Introductionsupporting

confidence: 78%

Shock Tube Measurements of the Rate Constant of the Reaction NCN + O₂

Faßheber

Friedrichs

2015

Int J of Chemical Kinetics

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“…The entire experiment was controlled by a home-written computer program. NCN 3 was synthesized by the reaction of NaN 3 (purity: 99%) with BrCN (97%) [45,46] in analogy to the procedure described earlier [5,9]. First, pestled NaN 3 was filled in a 30 cm Vigreux column and fixed with glass wool.…”

Section: Methodsmentioning

confidence: 99%

“…In combustion chemistry, the kinetics of the cyanonitrene radical, NCN, has recently attracted attention [4][5][6][7][8][9][10][11] because NCN is considered an important intermediate in the formation of so-called prompt NO in hydrocarbon flames under fuel-rich conditions [12][13][14][15][16][17][18][19][20]. Cyanonitrene is a linear diradical with a 3 − g electronic ground state [21,22] and was shown to be formed under combustion conditions in the spin-allowed reaction CH(…”

Section: Introductionmentioning

confidence: 99%

Collisional Relaxation of NCN: An Experimental Study with Laser-Induced Fluorescence

Hetzler

Olzmann

2015

Zeitschrift Für Physikalische Chemie

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Collisional relaxation of NCN produced by photolysis of NCN 3 at a wavelength of 248 nm has been investigated with laser-induced fluorescence (LIF) in a temperature range of 240-293 K and a pressure range of 10-800 mbar with different bath gases (He, Ne, Ar, Kr, H 2 , N 2 , O 2 , and N 2 O). LIF excitation spectra were recorded, and LIF intensity-time profiles experimentally obtained at an excitation wavelength of 329.01 nm have been fitted with biexponential functions. The pressure and bath gas dependence of the rate coefficients obtained was rationalized in terms of a simple Landau-Teller/Schwartz-Slawsky-Herzfeld model, and notable influences of vibrational energy transfer to the rate of the overall relaxation process have been found. Evidence was obtained for a two-channel vibrational relaxation in NCN.

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“…45,46 For more details of our specific implementation see ref. [47][48][49] and the literature cited therein.…”

Section: Statistical Rate Theory Calculations and Master Equation Anamentioning

confidence: 99%

Temperature- and pressure-dependent kinetics of the competing C–O bond fission reactions of dimethoxymethane

Golka

Gratzfeld

Weber

et al. 2020

Phys. Chem. Chem. Phys.

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Thermal Decomposition of NCN: Shock-Tube Study, Quantum Chemical Calculations, and Master-Equation Modeling

Cited by 14 publications

References 51 publications

Shock Tube Measurements of the Rate Constant of the Reaction NCN + O₂

Shock Tube Measurements of the Rate Constant of the Reaction NCN + O₂

Collisional Relaxation of NCN: An Experimental Study with Laser-Induced Fluorescence

Temperature- and pressure-dependent kinetics of the competing C–O bond fission reactions of dimethoxymethane

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Thermal Decomposition of NCN: Shock-Tube Study, Quantum Chemical Calculations, and Master-Equation Modeling

Cited by 14 publications

References 51 publications

Shock Tube Measurements of the Rate Constant of the Reaction NCN + O2

Shock Tube Measurements of the Rate Constant of the Reaction NCN + O2

Collisional Relaxation of NCN: An Experimental Study with Laser-Induced Fluorescence

Temperature- and pressure-dependent kinetics of the competing C–O bond fission reactions of dimethoxymethane

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Product

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Shock Tube Measurements of the Rate Constant of the Reaction NCN + O₂

Shock Tube Measurements of the Rate Constant of the Reaction NCN + O₂