In the search for new alternative fuels and fuel additives, t-butanol (TBA) have emerged as one of the most sort after compound, due to its higher-octane number and simultaneously lower tailpipe emission of CO [1]. It is also widely used as solvent in industries. TBA has therefore become a compound of interest for many researchers in the field of Atmospheric Chemistry to assess its impact on atmosphere. Owing to its importance, numerous experiments had been carried out using a variety of experimental techniques to study the reaction of TBA+OH at different temperature range. In this work, we have theoretically investigated the rate coefficients of the TBA+OH reactions in wide temperature range and also showed the variation of rate coefficient in the lower temperature region which had a conflicting experimental results [2,3]. Here we present the results of a computational study on the kinetics of gas-phase TBA+OH reaction. The potential energy surface of the reaction was built by using the CCSD(T)/aug-cc-pVTZ//M06-2X/6–311++G(d,p) level of calculation. The rate coefficients for the H-abstraction reactions were calculated in a temperature range of 250K–1200 K using the conventional transition state theory [4], along with the incorporation of Eckart’s tunnelling correction. The rate coefficient value of 0.83 × 10-12 cm3molecule-1s-1 at 298K is in close agreement with the experimental results [5,6]. The H-abstraction from the –CH3 group is predicted to be the main reaction channel. A weak negative temperature dependence of rate coefficient is observed in between 250–300 K. The study also highlighted the possibility of re-generation of OH radicals at higher temperature. The ozone formation potential of t-butanol in the troposphere has also been estimated and discussed.

THEORETICAL INSIGHTS INTO THE ATMOSPHERIC REACTION OF t-BUTANOL WITH OH RADICAL AND OZONE FORMATION POTENTIAL

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27th CRSI National Symposium in Chemistry

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