| F+NCO反应的机理和动力学 |
| |
| 引用本文： | 侯华,王宝山,顾月姝. F+NCO反应的机理和动力学[J]. 物理化学学报, 2000, 16(6): 517-521. DOI: 10.3866/PKU.WHXB20000608 |
| |
| 作者姓名： | 侯华 王宝山 顾月姝 |
| |
| 作者单位： | School of Chemistry,Shandong University,Jinnan 250100 |
| |
| 基金项目： | 高等学校博士学科点专项科研基金 |
| |
| 摘 要： | 利用Ｇ２（ＭＰ２）理论研究Ｆ（＾２Ｐ）与ＮＣＯ（Ｘ＾２ＩＩ）在三重激发态（ａ＾３Ａ＂）势能面上的反应机理揭示了生成ＮＦ）Ｘ＾３Σ＾－）的两种反应途径，即顺式和反式加成－消除，其中顺式反应途径的势垒较低（２０．０ｋｊ．ｍｏｌ＾－１），。动力学计算显示，在室温 上，Ｆ与ＮＣＯ反应于三重态势能面上只能较缓慢地生成ＮＦ（Ｘ＾３Σ＾－）自由基。预测ＦＣ（Ｎ）Ｏ是另一可能的反应产物
|
| 关 键 词： | 从头算 势能面 加成-消除 速率常数 NF自由基 |
| 收稿时间： | 1999-10-26 |
| 修稿时间： | 2000-01-13 |
Mechanism and Kinetics of the F NCO Reaction |
| |
| Hou Hua Wang Baoshan Gu Yueshu. Mechanism and Kinetics of the F NCO Reaction[J]. Acta Physico-Chimica Sinica, 2000, 16(6): 517-521. DOI: 10.3866/PKU.WHXB20000608 |
| |
| Authors: | Hou Hua Wang Baoshan Gu Yueshu |
| |
| Affiliation: | School of Chemistry,Shandong University,Jinnan 250100 |
| |
| Abstract: | The reaction of F( 2P) with NCO(X 2Π) on 3A″potential surface has been studied theoretically using G2(MP2) level. Two reaction pathways leading to the NF(X 3Σ-) radicals, i.e., cis and trans F→N addition elimination, were revealed. The cis pathway has the lower entrance energy barrier (20.9 kJ•mol-1).The rate constants were calculated using the transition state theory. It has been shown that the NF(X 3Σ-) radical can be formed directly on the triplet potential energy surface with a slow rate. In addition, the FC(N)O radical was found to be a possible product. |
| |
| Keywords: | Ab initio Potential energy surface Addition/elimination Rate constant NF(X3Σ-) radical |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《物理化学学报》浏览原始摘要信息 |
|
点击此处可从《物理化学学报》下载全文 |
