Citation: Hai Tao YU, Yu Juan CHI, Hong Gang FU, Xu Ri HUANG, Ze Sheng LI, Jia Zhong SUN. Two Lower-barrier Channels in the Reaction of HF with HOBO[J]. Chinese Chemical Letters, ;2003, 14(1): 76-78. shu

Two Lower-barrier Channels in the Reaction of HF with HOBO

1.
College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080;
2.
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023

Received Date: 8 March 2002

Fund Project: and the Science Foundation for Excellent Youth of Heilongjiang University (2002).the Natural Science Foundation of Heilongjiang Province (No.E00-16)This work is supported by the National Natural Science Foundation of China (No.20171015, 20171016)

Two possible lower barrier reaction pathways in the reaction HF+HOBO→H₂O+FBO are predicated by means of MP2 and CCSD(T) (single-point) methods. In the two channels, two stable intermediates are loeated and thus,they are multi-step channels,which are more favorable in energy than direct single-step reaction pathway predicated by previous theoretical study. Therefore,the two pathways should be main reaction channels in experiments.
- ab initio,
- reaction channel,
- HOBO,
- FBO
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