A possible reaction channel from BrONO to BrNO2

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

A possible reaction channel from BrONO to BrNO₂

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

3 Citations (Scopus)

Abstract

A possible isomerization channel from BrONO (bromine nitrite) to BrNO ₂ (nitryl bromide) is predicted by means of MP2 and QCISD(T) (single-point) methods. The channel is a direct bromine abstraction reaction from BrONO molecule by NO₂ in which the forward reaction barrier is 89.30 kJ/mol at final UQCISD(T)/6-311+G(2df)//UMP2/6-311G(d) level of theory with zero-point energies included. The result can explain the available experiments very well.

Original language	English
Pages (from-to)	1138-1140
Number of pages	3
Journal	Chinese Chemical Letters
Volume	13
Issue number	11
Publication status	Published - Nov 2002
Externally published	Yes

Keywords

Abstraction
BrNO
BrONO
Isomerization

Cite this

Yu, H. T., Chi, Y. J., Fu, H. G., Huang, X. R., Li, Z. S., & Sun, J. Z. (2002). A possible reaction channel from BrONO to BrNO₂. Chinese Chemical Letters, 13(11), 1138-1140.

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title = "A possible reaction channel from BrONO to BrNO2",

abstract = "A possible isomerization channel from BrONO (bromine nitrite) to BrNO 2 (nitryl bromide) is predicted by means of MP2 and QCISD(T) (single-point) methods. The channel is a direct bromine abstraction reaction from BrONO molecule by NO2 in which the forward reaction barrier is 89.30 kJ/mol at final UQCISD(T)/6-311+G(2df)//UMP2/6-311G(d) level of theory with zero-point energies included. The result can explain the available experiments very well.",

keywords = "Abstraction, BrNO, BrONO, Isomerization",

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 = "2002",

month = nov,

language = "English",

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pages = "1138--1140",

journal = "Chinese Chemical Letters",

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TY - JOUR

T1 - A possible reaction channel from BrONO to BrNO2

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 - 2002/11

Y1 - 2002/11

N2 - A possible isomerization channel from BrONO (bromine nitrite) to BrNO 2 (nitryl bromide) is predicted by means of MP2 and QCISD(T) (single-point) methods. The channel is a direct bromine abstraction reaction from BrONO molecule by NO2 in which the forward reaction barrier is 89.30 kJ/mol at final UQCISD(T)/6-311+G(2df)//UMP2/6-311G(d) level of theory with zero-point energies included. The result can explain the available experiments very well.

AB - A possible isomerization channel from BrONO (bromine nitrite) to BrNO 2 (nitryl bromide) is predicted by means of MP2 and QCISD(T) (single-point) methods. The channel is a direct bromine abstraction reaction from BrONO molecule by NO2 in which the forward reaction barrier is 89.30 kJ/mol at final UQCISD(T)/6-311+G(2df)//UMP2/6-311G(d) level of theory with zero-point energies included. The result can explain the available experiments very well.

KW - Abstraction

KW - BrNO

KW - BrONO

KW - Isomerization

UR - http://www.scopus.com/inward/record.url?scp=0041950004&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0041950004

SN - 1001-8417

VL - 13

SP - 1138

EP - 1140

JO - Chinese Chemical Letters

JF - Chinese Chemical Letters

IS - 11

ER -

A possible reaction channel from BrONO to BrNO₂

Abstract

Keywords

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