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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical studies on gas-phase reactions of sulfuric acid catalyzed hydrolysis of formaldehyde and formaldehyde with sulfuric acid and H _2SO_4?H_2O complex
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Theoretical studies on gas-phase reactions of sulfuric acid catalyzed hydrolysis of formaldehyde and formaldehyde with sulfuric acid and H _2SO_4?H_2O complex

机译：硫酸催化硫酸和H _2SO_4？H_2O配合物催化甲醛和甲醛水解的气相反应理论研究

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摘要

The gas-phase reactions of sulfuric acid catalyzed hydrolysis of formaldehyde and formaldehyde with sulfuric acid and H_2SO _4?H_2O complex are investigated employing the high-level quantum chemical calculations with M06-2X and CCSD(T) theoretical methods and the conventional transition state theory (CTST) with Eckart tunneling correction. The calculated results show that the energy barrier of hydrolysis of formaldehyde in gas phase is lowered to 6.09 kcal/mol from 38.04 kcal/mol, when the sulfuric acid is acted as a catalyst at the CCSD(T)/aug-cc-pv(T+d)z//M06-2X/6-311++G(3df,3pd) level of theory. Furthermore, the rate constant of the sulfuric acid catalyzed hydrolysis of formaldehyde combined with the concentrations of the species in the atmosphere demonstrates that the gas-phase hydrolysis of formaldehyde of sulfuric acid catalyst is feasible and could be of great importance for the sink of formaldehyde, which is in previously forbidden hydrolysis reaction. However, it is shown that the gas-phase reactions of formaldehyde with sulfuric acid and H_2SO _4?H_2O complex lead to the formation of H_2C(OH)OSO_3H, which is of minor importance in the atmosphere.
机译：利用M06-2X和CCSD（T）理论方法和常规过渡态理论，通过高级量子化学计算，研究了硫酸催化硫酸和H_2SO_4？H_2O配合物在硫酸催化下甲醛和甲醛水解的气相反应。 （CTST）和Eckart隧道校正。计算结果表明，当硫酸在CCSD（T）/ aug-cc-pv（）处作为催化剂时，气相中甲醛水解的能垒从38.04 kcal / mol降低到6.09 kcal / mol。 T + d）z // M06-2X / 6-311 ++ G（3df，3pd）的理论水平。此外，硫酸催化甲醛水解的速率常数与大气中物质的浓度结合表明，气相催化水解硫酸催化剂的甲醛是可行的，对于甲醛的下沉非常重要，这是以前禁止的水解反应。然而，表明甲醛与硫酸和H_2SO_4→H_2O络合物的气相反应导致形成H_2C（OH）OSO_3H，这在大气中的重要性不大。

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