A theoretical study on the reaction mechanism and kinetics of allyl alcohol (CH2 = CHCH2OH) with ozone (O3) in the atmosphere

Abstract

ABSTRACTVolatile organic compounds (VOCs) play a major role in the physical and chemical process of the tropospheric chemical reactions in both polluted and remote environments. A theoretical work has been presented on the VOC of allyl alcohol with O3 molecule is investigated using density functional theory methods. The reaction profile is initiated through the cycloaddition of ozone which leads to the formation of primary ozonide with minimal relative energy barrier of 1.31 kcal/mol which decomposes to form carbonyl molecule and carbonyl oxide. Carbonyl oxide, i.e. criegee intermediates reacts with various atmospheric species to produce more hazardous and toxic end products to the environment. The condensed form of Fukui function was calculated to predict reactive sites of the primary and secondary reaction profile. The rate coefficient using CVT with SCT over the temperature range of 258–358K is analysed and also to study the atmospheric effects of allyl alcohol in the atmosphere. The predicted rate coefficient for the favourable reaction pathway of kp1 found to be 1.190 ×10−15 cm3/molecule/sec and comparable with the experimental result at 298 K. The atmospheric lifetime of allyl alcohol was found to be around 10 hours in addition to that global warming potentials are compared with the CO2.