OH-initiated mechanistic pathways and kinetics of camphene and fate of product radical: a DFT approach

作者：Baruah Satyajit Dey; Gour Nand Kishor^*; Sarma Plaban Jyoti; Deka Ramesh Chandra^*

来源：Environmental Science and Pollution Research, 2018, 25(3): 2147-2156.

DOI：10.1007/s11356-017-0646-2

• BVOCs
• Camphene
• OH radical
• IRC
• Rate constant
• Lifetime

Present manuscript represents the DFT studies on the oxidation reaction of camphene initiated by OH radical and fate of product radicals using M06-2X functional along with 6-31+G(d,p) basis set. Intrinsic reaction calculation is done for transition states involving OH-addition reactions which proceed via reaction complexes proceeding to the formation of transition states. The rate constant calculated by using canonical transition state theory at 298 K and 1 atm is found to be 5.67 x 10(-11) cm(3) molecule(-1) s(-1) which is in good agreement with the experimental rate constant. The atmospheric lifetime of the titled molecule has also been reported in our work.

• 出版日期2018-1