Theoretical investigation on mechanism of dissociation of furan |
| |
| Authors: | Wenlin Feng Yan Wang Shaowen Zhang Hongwei Xi Xianyong Pang |
| |
| Institution: | (1) Department of Chemistry, Beijing Normal University, 100875 Beijing, China;(2) Department of Resource and Engineering, Beijing University of Science and Technology Beijing, 100083 Beijing, China;(3) Department of Applied Chemistry, Taiyuan Industrial University, 030024 Taiyuan, China |
| |
| Abstract: | Conclusion According to the calculated results for the dissociation mechanism of C4H4O+, we come to a conclusion as follows:
| (1) |
Reaction (1) of C3H4
+ formation and reaction (2) of CH2CO+ formation are both the processes involving three steps. The first and the second step of the reactions are the same.
|
| (2) |
The first step of H-transfer of the two reactions are the rate determining step, whose UMP2//6-31G barrier is 280.5 kJ · mol−1, which is comparable to the experimental value.
|
|
| |
| Keywords: | furan cation barrier surface of dissociation process transition state intermediate |
| 本文献已被 SpringerLink 等数据库收录！ |
| 点击此处可从《中国科学通报(英文版)》浏览原始摘要信息 |
| 点击此处可从《中国科学通报(英文版)》下载免费的PDF全文 |
