DYNAMICS INVESTIGATION OF REACTION OF 3,6-DIHYDRO-2H-PYRAN WITH HYDROXYL RADICAL

In this investigation, two possible biomolecular reaction paths for the 3, 6-dihydro-2Hpyran with Hydroxyl radical has been studied. In the two possible reaction paths, Hydroxyl radical is bonded to carbon double bond of 3,6-dihydro-2H-pyran. For this reactions, the potential energy surface has been investigated using MPWB95/6-31+G (d,p) and MP2 levels of theory. The geometries of all the stationary points were optimized at the MP2 and MPWB95 levels, and single point calculations on the optimized MP2 geometries at the CCSD(T) level with the 6-311++G(d,p) basis set were carried out. Harmonic vibrational frequencies and zero-point energies of all species are calculated at the same level of theory. Transition state during the path of the reaction has been obtained with scanning techniques. Each of the paths is a transition state. The interaction between the hydrogen atom of the hydroxyl radical and the electron density of the oxygen atom of the 3,6-dihydro- 2H-pyran forms a pre-reaction van der Waals complex (vw).