Can a single ammonia and water molecule enhance the formation of methanimine under tropospheric conditions?: kinetics of CHNH + O (+NH/HO).

The aminomethyl (•CHNH) radical is generated from the photo-oxidation of methylamine in the troposphere and is an important precursor for new particle formation. The effect of ammonia and water on the gas-phase formation of methanimine (CHNH) from the CHNH + O reaction is not known. Therefore, in this study, the potential energy surfaces for CHNH + O (+NH/HO) were constructed using //DFT, i.

Production of a nascent cellulosic material from vegetable waste: Synthesis, characterization, functional properties, and its potency for a cationic dye removal.

The present work reports the production of cellulose nanocrystals, CNC and CNC, developed using vegetable waste, i.e., bottle gourd peel through sulfuric acid hydrolysis with a 30 and 60 min hydrolysis process coupled with ultrasonication.

Effect of a single water molecule on ˙CHOH + O reaction under atmospheric and combustion conditions.

The hydroxymethyl (˙CHOH) radical is an important intermediate species in both atmosphere and combustion reaction systems. The rate coefficients for ˙CHOH + O and (˙CHOH + O (+HO)) reactions were calculated using the Rice-Ramsperger-Kassel-Marcus (RRKM)/master equation (ME) simulation and canonical variational transition state theory (CVT) between the temperature range of 200 to 1500 K based on the potential energy surface constructed using CCSD(T)//ωB97XD/6-311++G(3df,3pd). The results show that ˙CHOH + O leads to the formation of CHO and HO at temperatures below 800 K, and goes back to reactants at high temperature (>1000 K).

Detection of transient infrared absorption of SO and 1,3,2-dioxathietane-2,2-dioxide [cyc-(CH)O(SO)O] in the reaction CHOO+SO.

We recorded time-resolved infrared absorption spectra of transient species produced on irradiation at 308 nm of a flowing mixture of CHI/O/N/SO at 298 K. Bands of CHOO were observed initially upon irradiation; their decrease in intensity was accompanied by the appearance of an intense band at 1391.5 cm that is associated with the degenerate SO-stretching mode of SO, two major bands of HCHO at 1502 and 1745 cm, and five new bands near >1340, 1225, 1100, 940, and 880 cm.

Experimental and computational investigation on the gas phase reaction of p-cymene with Cl atoms.

The rate coefficient for the gas-phase reaction of Cl atoms with p-cymene was determined as a function of temperature (288-350 K) and pressure (700-800 Torr) using the relative rate technique, with 1,3-butadiene and ethylene as reference compounds. Cl atoms were generated by UV photolysis of oxalyl chloride ((COCl)2) at 254 nm, and nitrogen was used as the diluent gas. The rate coefficient for the reaction of Cl atoms with p-cymene at 298 K was measured to be (2.

Abstraction and addition kinetics of C2H radicals with CH4, C2H6, C3H8, C2H4, and C3H6: CVT/SCT/ISPE and hybrid meta-DFT methods.

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 state theory (CVT) coupled with hybrid-meta density functional theory (DFT) over a wide range of temperatures from 150 to 5000 K. The quantum chemical tunneling effect was corrected by the small curvature tunneling (SCT) method. The dynamic calculations are performed using the variational transition state theory (VTST) with the interpolated single-point energies (ISPE) method at the CCSD(T)/cc-pVTZ//M06-2X/6-31+G(d,p) level of theory.

Experimental and computational investigation on the gas phase reaction of ethyl formate with Cl atoms.

The rate coefficient for the gas-phase reaction of Cl atoms with ethyl formate was measured over the temperature range of 268-343 K using relative rate methods, with ethyl chloride as a reference compound. The temperature dependent relative rate coefficients for the ethyl formate + Cl reaction were measured, and the modified Arrhenius expression kethyl formate(268-343) = (2.54 ± 0.

Abstraction kinetics of H-atom by OH radical from pinonaldehyde (C10H16O2): ab initio and transition-state theory calculations.

The kinetics and abstraction rate coefficients of hydroxyl radical (OH) reaction with pinonaldehyde were computed using G3(MP2) theory and transition-state theory (TST) between 200 and 400 K. Structures of the reactants, reaction complexes (RCs), product complexes (PCs), transition states (TSs), and products were optimized at the MP2(FULL)/6-31G* level of theory. Fifteen transition states were identified for the title reaction and confirmed by intrinsic reaction coordinate (IRC) calculations.