Structures and stabilities of HPO2 isomers

Yu Haitao; Chi Yujuan; Fu Honggang; Huang Xuri; Li Zesheng; Sun Jiazhong

doi:10.1360/02yb9001

Structures and stabilities of HPO₂ isomers

Yu Haitao, Chi Yujuan, Fu Honggang, Huang Xuri, Li Zesheng, Sun Jiazhong

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

11 Citations (Scopus)

Abstract

The potential energy surface of HPO₂ system including eight isomers and twelve transition states is predicated at MP2/6-311++G(d, p) and QCISD(t)/6-311++g(3df,2p) (single-point) levels of theory. On the potential energy surface, cis-HOPO(E1) is found to be the most thermodynamically and kinetically stable isomer followed by trans-HOPO(E2) and HPO(O)(C_2v, E3) at 10.99 and 48.36 kJ/mol, respectively. Based on te potential energy surface, only E1 and E3 are thermodynamically stable isomers, and should be experimentally observable. The products cis-HPOO (E5) and trans-HPOO (E6) in the first-step reaction of HP with O₂ can isomerize into isomer E1 that has higher stability. The reaction of OH with PO will directly lead to the formation of isomer E1. The computed results are well consistent with the previous experimental studies.

Original language	English
Pages (from-to)	1-7
Number of pages	7
Journal	Science in China, Series B: Chemistry
Volume	45
Issue number	1
DOIs	https://doi.org/10.1360/02yb9001
Publication status	Published - Feb 2002
Externally published	Yes

Keywords

HPO molecule
Isomerization
Potential energy surface
Stability

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10.1360/02yb9001

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Haitao, Y., Yujuan, C., Honggang, F., Xuri, H., Zesheng, L., & Jiazhong, S. (2002). Structures and stabilities of HPO₂ isomers. Science in China, Series B: Chemistry, 45(1), 1-7. https://doi.org/10.1360/02yb9001

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title = "Structures and stabilities of HPO2 isomers",

abstract = "The potential energy surface of HPO2 system including eight isomers and twelve transition states is predicated at MP2/6-311++G(d, p) and QCISD(t)/6-311++g(3df,2p) (single-point) levels of theory. On the potential energy surface, cis-HOPO(E1) is found to be the most thermodynamically and kinetically stable isomer followed by trans-HOPO(E2) and HPO(O)(C2v, E3) at 10.99 and 48.36 kJ/mol, respectively. Based on te potential energy surface, only E1 and E3 are thermodynamically stable isomers, and should be experimentally observable. The products cis-HPOO (E5) and trans-HPOO (E6) in the first-step reaction of HP with O2 can isomerize into isomer E1 that has higher stability. The reaction of OH with PO will directly lead to the formation of isomer E1. The computed results are well consistent with the previous experimental studies.",

keywords = "HPO molecule, Isomerization, Potential energy surface, Stability",

author = "Yu Haitao and Chi Yujuan and Fu Honggang and Huang Xuri and Li Zesheng and Sun Jiazhong",

year = "2002",

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doi = "10.1360/02yb9001",

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TY - JOUR

T1 - Structures and stabilities of HPO2 isomers

AU - Haitao, Yu

AU - Yujuan, Chi

AU - Honggang, Fu

AU - Xuri, Huang

AU - Zesheng, Li

AU - Jiazhong, Sun

PY - 2002/2

Y1 - 2002/2

N2 - The potential energy surface of HPO2 system including eight isomers and twelve transition states is predicated at MP2/6-311++G(d, p) and QCISD(t)/6-311++g(3df,2p) (single-point) levels of theory. On the potential energy surface, cis-HOPO(E1) is found to be the most thermodynamically and kinetically stable isomer followed by trans-HOPO(E2) and HPO(O)(C2v, E3) at 10.99 and 48.36 kJ/mol, respectively. Based on te potential energy surface, only E1 and E3 are thermodynamically stable isomers, and should be experimentally observable. The products cis-HPOO (E5) and trans-HPOO (E6) in the first-step reaction of HP with O2 can isomerize into isomer E1 that has higher stability. The reaction of OH with PO will directly lead to the formation of isomer E1. The computed results are well consistent with the previous experimental studies.

AB - The potential energy surface of HPO2 system including eight isomers and twelve transition states is predicated at MP2/6-311++G(d, p) and QCISD(t)/6-311++g(3df,2p) (single-point) levels of theory. On the potential energy surface, cis-HOPO(E1) is found to be the most thermodynamically and kinetically stable isomer followed by trans-HOPO(E2) and HPO(O)(C2v, E3) at 10.99 and 48.36 kJ/mol, respectively. Based on te potential energy surface, only E1 and E3 are thermodynamically stable isomers, and should be experimentally observable. The products cis-HPOO (E5) and trans-HPOO (E6) in the first-step reaction of HP with O2 can isomerize into isomer E1 that has higher stability. The reaction of OH with PO will directly lead to the formation of isomer E1. The computed results are well consistent with the previous experimental studies.

KW - HPO molecule

KW - Isomerization

KW - Potential energy surface

KW - Stability

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JO - Science in China, Series B: Chemistry

JF - Science in China, Series B: Chemistry

IS - 1

ER -

Structures and stabilities of HPO₂ isomers

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