A computational study on the gas phase reaction of Os^+ with N_2O  

作　　者：Tao Hong Li Chuan Ming Wang Shi Wen Yu Xiang Yi Liu Hui Fu Xiao Guang Xie 

机构地区：[1]Faculty of Chemistry, Southwest Forestry University, Kunming 650224, China [2]Department of Biology, Honghe University, Menzi 661100, PR China [3]Department of Chemistryl Qujing Normal University Qujing 650011, China [4]Department of Chemistry, Yunnan University, Kunming 650091, China

出　　处：《Chinese Chemical Letters》2009年第8期1010-1014,共5页中国化学快报（英文版）

基　　金：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);the General Program of the Applied Basic Research of Science and Technology Department of Yunnan Province.

摘　　要：The reaction of Os^＋ （^6D, ^4F） with N20 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. ？2009 Xiao Guang Xie. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.The reaction of Os^＋ （^6D, ^4F） with N20 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. ？2009 Xiao Guang Xie. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

关 键 词：O-Atom transfer N-Atom transfer ABSTRACTION INSERTION 

分 类 号：O643.131[理学—物理化学] TU471.15[理学—化学]