Two lower-barrier channels in the reaction of HF with HOBO

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

Hai Tao Yu^*, Yu Juan Chi, Hong Gang Fu, Xu Ri Huang, Ze Sheng Li, Jia Zhong Sun

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

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 located, 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.

Original language	English
Pages (from-to)	76-78
Number of pages	3
Journal	Chinese Chemical Letters
Volume	14
Issue number	1
Publication status	Published - 1 Jan 2003
Externally published	Yes

Keywords

Ab initio
FBO
HOBO
Reaction channel

Cite this

Yu, H. T., Chi, Y. J., Fu, H. G., Huang, X. R., Li, Z. S., & Sun, J. Z. (2003). Two lower-barrier channels in the reaction of HF with HOBO. Chinese Chemical Letters, 14(1), 76-78.

@article{4628f3e2623045609958ac767eab4104,

title = "Two lower-barrier channels in the reaction of HF with HOBO",

abstract = "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 located, 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.",

keywords = "Ab initio, FBO, HOBO, Reaction channel",

author = "Yu, {Hai Tao} and Chi, {Yu Juan} and Fu, {Hong Gang} and Huang, {Xu Ri} and Li, {Ze Sheng} and Sun, {Jia Zhong}",

year = "2003",

month = jan,

day = "1",

language = "English",

volume = "14",

pages = "76--78",

journal = "Chinese Chemical Letters",

issn = "1001-8417",

publisher = "Elsevier B.V.",

number = "1",

}

TY - JOUR

T1 - Two lower-barrier channels in the reaction of HF with HOBO

AU - Yu, Hai Tao

AU - Chi, Yu Juan

AU - Fu, Hong Gang

AU - Huang, Xu Ri

AU - Li, Ze Sheng

AU - Sun, Jia Zhong

PY - 2003/1/1

Y1 - 2003/1/1

N2 - 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 located, 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 - 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 located, 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.

KW - Ab initio

KW - FBO

KW - HOBO

KW - Reaction channel

UR - http://www.scopus.com/inward/record.url?scp=0037266755&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0037266755

SN - 1001-8417

VL - 14

SP - 76

EP - 78

JO - Chinese Chemical Letters

JF - Chinese Chemical Letters

IS - 1

ER -

Two lower-barrier channels in the reaction of HF with HOBO

Abstract

Keywords

Other files and links

Fingerprint

Cite this