Citation: Tao Hong Li, Chuan Ming Wang, Shi Wen Yu, Xiang Yi Liu, Hui Fu, Xiao Guang Xie. A computational study on the gas phase reaction of Os⁺ with N₂O[J]. Chinese Chemical Letters, ;2009, 20(8): 1010-1014. doi: 10.1016/j.cclet.2009.03.007 shu

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

a Faculty of Chemistry, Southwest Forestry University, Kunming 650224, China;
b Department of Biology, Honghe University, Menzi 661100, PR China;
c Department of Chemistry, Qujing Normal University, Qujing 650011, China;
d Department of Chemistry, Yunnan University, Kunming 650091, China

Received Date: 21 November 2008

Fund Project: This work is supported by the Key Laboratory of Forest Resources Conservation and Use in the Southwest Mountains of China (Southwest Forestry University), the National Natural Science Foundation of China (No.20563005) and the General Program of the Applied Basic Research of Science and Technology Department of Yunnan Province.

The reaction of Os⁺(⁶D,⁴F) 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 reactionsurface 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 wo 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.
- O-atom transfer,
- N-atom transfer,
- Abstraction,
- Insertion
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