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Theoretical Study of Reaction Mechanism of 1-Propenyl Radical with NO
Xue-li Cheng¤,Yan-yun Zhao,Feng Li,Ren-tao Wu
Author NameAffiliationE-mail
Xue-li Cheng¤ Department of Chemistry, Taishan University, Tai'an 271021, China ching108@sohu.com 
Yan-yun Zhao Department of Chemistry, Taishan University, Tai'an 271021, China; Department of Chemistry, Qufu Normal University, Qufu 273165, China  
Feng Li Department of Physics, Taishan University, Tai'an 271021, China  
Ren-tao Wu Department of Chemistry, Taishan University, Tai'an 271021, China  
Abstract:
The reaction system of 1-propenyl radical with NO is an ideal model for studying the intermolecular and intramolecular reactions of complex organic free radicals containing C=C double bonds. On the basis of the full optimization of all species with the Gaussian 98 package at the B3LYP/6-311++G** level, the reaction mechanism was elucidated extensively using the vibrational mode analysis. There are seven reaction pathways and five sets of small molecule end products: CH2O+CH3CN, CH2CHCN+H2O, CH3CHO+HCN, CH3CHO+HNC, and CH3CCH+HNO. The channel of C3H5¢+NO→ IM1→TS1→IM2→TS2→IM3→TS3→CH3CHO+HCN is thermodynamically most favorable.
Key words:  Reaction mechanism, 1-Propenyl radical, NO, Vibrational mode analysis
FundProject:国家自然科学基金面上项目10674099
Theoretical Study of Reaction Mechanism of 1-Propenyl Radical with NO
程学礼¤,赵燕云,李峰,吴仁涛
摘要:
使用Gaussian 98程序包、在B3LYP/6-311++G**基组水平上对各物种进行全优化的基础上,用振动模式分析对1-丙烯基和NO反应的机理进行了充分阐明. 该反应体系共有7个反应通道和5组小分子最终产物,CH2O+CH3CN、CH2CHCN+H2O、CH3CHO+HCN、CH3CHO+HNC以及CH3CCH+HNO. 研究表明,反应通道C3H5¢+NO→IM1→TS1→IM2→TS2→IM3→TS3→CH3CHO+HCN在能量上是最为可行的.
关键词:  反应机理,1-丙烯基,NO,振动模式分析
DOI:10.1088/1674-0068/21/03/239-244
分类号: