New insights in atmospheric acid-catalyzed gas phase hydrolysis of formaldehyde: a theoretical study

Abstract

A two-step mechanism of the gas phase hydrolysis of formaldehyde catalyzed by nitric acid.

Effects of water, ammonia and formic acid on HO2 + Cl reactions under atmospheric conditions: competition between a stepwise route and one elementary step

“…For Channel RWM1, two kinds of reaction types can be taken (a) between H 2 O/Cl and HO 2 or (b) between H 2 O/HO 2 and Cl. When the H 2 O/Cl complex and HO 2 act as reactants, the reaction occurs in one elementary step, which is similar to the uncatalyzed reaction of HO 2 + Cl / HCl + O 2 above, the HCOOH-catalyzed hydrolysis of CH 3 CHO and HCHO, 41,70 as well as the HNO 3 and HCOOH-catalyzed hydrolysis of SO 3 . [71][72][73] The reaction starts with the formation of the pre-reactive complex IM_WM2, as described in Fig.…”

“…The M06-2X functional is one of the best functionals with which to study noncovalent interactions 38,39 and has shown promising applications for estimating the thermochemistry and equilibrium structures for atmospheric reactions and molecular clusters. [40][41][42] At the M06-2X/6-311++G(2d,2p) level, the harmonic vibrational frequencies were calculated to verify the nature of the corresponding stationary points (minima or transition state) to provide the zero-point vibrational energy (ZPE) and to determine the thermodynamic contributions to the enthalpy and free energy. In addition, intrinsic reaction coordinate (IRC) [43][44][45] calculations were carried out to ensure that the transition states were connected to the desired reactants and products.…”

Atmospheric Chemistry of CH2OO: The Hydrolysis of CH2OO in Small Clusters of Sulfuric Acid

“…and cis-H 2 SO 4 act as reactants, the reaction occurs in one elementary step, which is similar to the H 2 SO 4 -and HCOOH-catalyzed hydrolysis of CH 3 CHO and HCHO 29,74,75 as well as the HNO 3 -and HCOOH-catalyzed hydrolysis of SO 3 . 32,76,77 The reaction begins with complex IM_SA_1.…”

Effect of NH3 and HCOOH on the H2O2 + HO → HO2 + H2O reaction in the troposphere: competition between the one-step and stepwise mechanisms

“…Thus, H 2 O 2 /HO complex can be neglected and it is not taken into account here. Such investigations have been studied in similar investigations, 52,[66][67][68][69][70] where the dimer between the two reactants has not been involved in X assisted reactions. Above step is followed since it is very necessary to rst identify the stable binary complexes of H 2 O 2 /X and HO/X.…”