A computational study of the water-catalyzed reaction of chlonitromethane with the OH radical

作者：Kosmas Agnie M^*; Papayannis Demetrios K; Tsiaras Evangelos

来源：Computational and Theoretical Chemistry, 2013, 1019: 18-22.

DOI：10.1016/j.comptc.2013.06.028

• Chloronitromethane
• Water catalytic effect
• Hydrogen bonding complex

A computational investigation of the catalytic activity of the water molecules in the OH initiated degradation mechanism of chloronitromethane is presented. The effect of the water solvated environment is shown to be so important that even single water molecules can act as catalysts in this radical-molecule reaction, accelerating substantially the dissociation mechanism. The calculations that involve the single coordination of one water molecule, show very clearly the significant lowering of the potential energy surface and the considerable reduction of the activation energy for the H abstraction pathway that initiates the decomposition process.

• 出版日期2013-9-1