C₁₄H₁₀ polycyclic aromatic hydrocarbon formation by acetylene addition to naphthalenyl radicals observed

Abstract

The formation of polycyclic aromatic hydrocarbons (PAHs) during combustion has a substantial impact on environmental pollution and public health. The hydrogen-abstraction-acetylene-addition (HACA) mechanism is expected to be a significant source...

Vertical Distribution of Cyclopropenylidene and Propadiene in the Atmosphere of Titan

“…This type of chemistry could eventually lead to the production of dark aerosols (Zhang et al 2013). Recent advances in experimental and theoretical studies of the formation of multi-ringed species (Yang et al 2021) confirmed our earlier speculations, opening up new avenues of investigation for the planets in our solar system and early Earth (Berry et al 2019).…”

Inception of Carbonaceous Nanostructures via Hydrogen-Abstraction Phenylacetylene-Addition Mechanism

“…A previous study using a similar molecular beam sampling system at the outlet of a flow reactor also did not detect aryl radicals . We hypothesize that these very reactive aryl radicals may combine with free H-radicals within the residence time of our reactor or abstract H-atoms via a wall reaction at the pinhole of the quartz nozzle . Therefore, the detection of benzene, naphthalene, and phenanthrene instead of phenyl, 1-naphthyl, and 4-phenanthryl in Figure is an artifact of our reactor and sampling system (Supporting Information).…”

“…39 We hypothesize that these very reactive aryl radicals may combine with free H-radicals within the residence time of our reactor or abstract H-atoms via a wall reaction at the pinhole of the quartz nozzle. 40 Therefore, the detection of benzene, naphthalene, and phenanthrene instead of phenyl, 1-naphthyl, and 4-phenanthryl in Figure 3 is an artifact of our reactor and sampling system (Supporting Information). Mass peaks m/z = 78, 152, 228, and 229 in Figure 3A are absent in the control experiment (Supporting Information, Figure S11), suggesting that signals at these massto-charge ratios originate from the reaction of 1-naphthyl and phenylacetylene.…”

Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates

“…The MAE (mean absolute error) and RMSE are reported in kcal mol −1 , and the standard deviations are calculated between the 5 folds for the pre-training set. For the experimental test set, the k rel error is converted to a Gibbs free energy unit (DG ‡ rel or RT(ln k rel )) using eqn (6) to allow easy comparison. The ne-tuned model with no additional feature achieves overall the best performance on unseen reactions for both pre-training and experimental test sets.…”