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Reaction Mechanism of the Multi‐channel Decomposition Reactions of 1‐Pentenyl Free Radicals |
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| Authors: | Xue‐Li CHENG Yan‐Yun ZHAO Feng LI Li‐Qing LI Xiu‐Jun TAO |
| Institution: | 1. Department of Chemistry, Taishan University, Taian, Shandong 271021, China;2. Department of Chemistry, Qufu Normal University, Qufu, Shandong 273165, China;3. Department of Physics, Taishan University, Taian, Shandong 271021, China |
| Abstract: | The reactions of 1‐pentenyl decomposition system have been studied extensively at the B3LYP/6‐311++G?? ?? level with Gaussion 98 package. The potential energy surface with zero‐point energy correction was drawn. All reaction channels were fully investigated with the vibrational mode analysis, frontier orbital analysis and electron population analysis to confirm the transition states and reveal the reaction mechanism. |
| Keywords: | reaction mechanism 1‐pentenyl radical vibrational analysis population analysis |