Kinetics of H abstraction and addition reactions of 2,4,4-trimethyl-1-pentene by OH radical

The rate coefficients of H abstraction and OH addition reactions of 2,4,4-trimethyl-1-pentene with OH were determined by both canonical variational transition state theory and conventional transition state theory. The potential energy surfaces were calculated at CCSD(T)/6-311++G(d, p)//BHANDHLYP/6-311(d, p) level and quantum effects were evaluated by the one-dimensional Wigner method and the multidimensional zero-curvature and small-curvature...