Abstract
MP2/6-31+G(d,p) calculations are used to analyze the interaction between CH3X (X = F, Cl, or Br) and hydrogen peroxide (HP). Two stable structures, A and B, are found on each potential energy surface. The A complexes are characterized by a six-membered structure and the B complexes, having a lower stability, by a five-membered structure. In both complexes, the molecules are held together by both OH· · ·X and CH1· · ·O hydrogen bonds. The binding energies range between 2.0 and 3.2 kcal mol-1 for the A complexes and between 1.5 and 1.7 kcal mol-1 for the B complexes. The frequency shifts are calculated for the CH1D2D3X isotopomers. Both A and B complexes exhibit simultaneously an elongation of the OH bond and a red shift and an infrared intensity increase of the corresponding OH stretching vibration along with a contraction of the CH1 bond, a blue shift, and an infrared intensity decrease of the CH1 stretching vibration. The interaction of CH3F and CH3Cl with HP also induces a contraction of the external CH...
Published Version
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