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The chemical reaction kinetics of 1,3-butadiene is significant to understand the role of polyunsaturated hydrocarbons in combustion and soot formation. The important reactions of 1,3-butadiene and ȮH radical and their subsequent reactions have been investigated in this work. The geometry optimizations and vibrational frequency are calculated at BH&HLYP/6-311++G(d,p) level of theory. Electronic energy for stationary points on the potential energy surface related to the primary reactions are calculated at ROCCSD(T)/CBS and G4 level of theory. Discussion of the different configurations of trans and cis structures for reactants and intermediates are also given. Based on the comparison of barrier heights, terminal addition is the dominating pathway, CH2=CHCH2CH2Ȯ and CH2=CHCHȮCH3 are two important intermediates, and CH2=CHCHO + ĊH3, CH2=CHĊH2 + HCHO are important bimolecular products. A significant threemembered ring intermediate (IT7) is found in both terminal and central addition. Pressureand temperaturedependent rate constants and thermodynamic properties for the ȮH radical addition to 1,3-butadiene will also be investigated. The calculated kinetics and thermodynamics properties of the title reaction will be helpful to understand the 1,3-butadiene oxidation in their model development.

Kinetics of OH Radical Addition to 1,3-Butadiene and Related Reactions on the Ċ4H7O Potential Energy Surface