A computational study on the gas phase reaction of Os with N2O

作者：Li Tao Hong; Wang Chuan Ming; Yu Shi Wen; Liu Xiang Yi; Fu Hui; Xie Xiao Guang^*

来源：Chinese Chemical Letters, 2009, 20(8): 1010-1014.

DOI：10.1016/j.cclet.2009.03.007

• O-Atom transfer
• N-Atom transfer
• Abstraction
• Insertion

The reaction of Os (D-6, F-4) with N2O has been investigated at B3LYP/TZVP and CCSD(T)/6-311 G* levels of theory. The mechanisms corresponding to O-atom and N-atom transfer reactions have been revealed. It was found that on the sextet reaction surface both the O-atom and N-atom transfer reactions undergo through direct-abstraction mechanism, leading to the formation of OsO and OsN , whereas on quartet surface the two reactions undergo through O-N bond or N-N bond insertion mechanism. The calculated energetics shows that the reactions on the sextet surface have notable energy barriers, whereas the reactions on quartet surface are barrierless.

• 出版日期2009-8
• 单位云南大学; 西南林业大学; 曲靖师范学院; 红河学院