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KMID : 1059519980420020161
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Journal of the Korean Chemical Society
1998 Volume.42 No. 2 p.161 ~ p.171
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Quantum Mechanical Investigation on the Intermediates of Alkene-Ozone Reaction
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Kang Chang-Duk
Kim Seung-Joon
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Abstract
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The geometrical parameters, vibrational frequencies, and IR intensities for primary ozonide (POZ), secondary ozonide (SOZ) and carbonyl oxide as the intermediates of alkene-ozone reaction have been predicted using high level ab initio quantum mechanical method with various basis sets. In general, the polarization function decreases bond lengths and bond angles, while the electron correlation effect increases bond lengths slightly. The electronic structure of carbonyl oxide has been predicted to be zwitterionic structure and energy difference between zwitterionic and diradical structure is evaluated to be 22.4 kcal/mol at TZ2P CISD level of theory. The experimental vibrational frequencies and IR intensities of POZ and SOZ will be compared and discussed with our high level theoretical predictions.
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KEYWORD
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