Density functional study on the reaction mechanisms of RCNC(R=H,F,Cl,Br,CN,NH2,CH3) +Radical with NO

• Main Authors: Zhang, Yi Zhong, 張奕中
• Other Authors: Hui, Lung Chen
• Format: Others
• Language: zh-TW
• Published: 2015
• Online Access: http://ndltd.ncl.edu.tw/handle/f89vrm

碩士 === 中國文化大學 === 化學系應用化學碩士班 === 103 === The nitric oxide (NO) is a notorious compound for polluting environment. Recent year, removing nitric oxide from the atmosphere becomes a focus of the investigation. In our work, we study the RCNC (R= H, F, CI, Br, CN, NH2, CH3) radical reacted with NO molecule with Gaussian 03 program. The reactants, intermediates, transitions states and products have also been optimized at B3LYP/6-31G* level. We find two important reaction pathway, PATH A: R→ IM1→ TS1→ IM3 → TS2→ IM4→ TS3→ P1 and PATH B: R→ IM2→ P2. Almost of PATH B is endothermal reaction. Therefore, the PATH A is the major reaction pathway. The rate-determining step in PATH A is the process of the IM3 transfer to TS3. Furthermore, the calculated result also shown the electron donating group could decrease the energy barrier, and the CH3 group is better than others. The electron-withdrawing group would be enhance the energy barriers, and the F group is more strong than others.