Ab initio computational study of the interaction of Cl atoms with HI, CH3I and CH3OCH2I

Ab initio calculations at the MP2/3–21 + + G(2d,2p) level of theory suggest that the interaction of chlorine atoms with RI (R = H, CH3 and CH3OCH2) molecules leads to weakly bound adducts with potential energy wells of −31.839, −57.749 and −59.760 kJ mol−1, respectively. The corresponding standard enthalpies of the adduct formation reactions at 298 K were calculated to be −31.056, −52.409 and −51.337 kJ mol−1. The structure of the parent RI molecules were only slightly perturbed during the chlorine atom attachment to the iodine atom. The ICl bond length was always found to be ca. 2.8 Å and the RICl angle was close to 80°.