A theoretical study of the photolytic decomposition of ethane ethylene via a triplet-state ethylidene intermediate |
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| Authors: | MT Rayez-Meaume C Decoret JJ Dannenberg |
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| Institution: | Department of Chemistry, Hunter College of the City University of New York, New York, New York 10021, USA |
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| Abstract: | The complete geometrically optimized triplet state of ethane, using the MINDO/2 method, spontaneously dissociates into CH3H; and H2. The reaction paths for rearrangement of CH3CH: to CH2CH2 in the triplet state is calculated. The activation energy was determined to be 19.4 kcal/mole. These results are discussed in the context of previously reported experimental results for the gas phase photolyses of alkanes. |
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