Structures and stabilities of HPS2 isomers

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

doi:10.1360/02yb9037

Structures and stabilities of HPS₂ isomers

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

^*Corresponding author for this work

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

10 Citations (Scopus)

Abstract

The potential energy surface of HPS₂ system containing nine isomers and fifteen transition states is obtained at MP2/6-311++G(d, p) and QCISD(t)/6-311++G(3df,2p)(single-point) levels. On the potential energy surface, the lowest-lying trans-HSPS(E1) is found to be thermodynamically the most stable isomer followed by cis-HSPS(E2) and HP(S)S(C_2v, E3) at 3.43 and 14.17 kj/mol, respectively. The computed results show that species E1, E2, E3, stereo HP(S)S(C_S, E4) with PSS three-membered ring, isomers trans-HPSS(E5) and cis-HPSS(E6) which coexist with E4 are kinetic stable isomers. The products E6 and E5 in the reaction of HP with S₂ can be isomerized into higher kinetic stable isomer E4 with 65.75 and 71.73 kj/mol reaction barrier height, respectively. The predicated results may correct the possible inaccurate conclusion in which the product was experimentally assigned as isomer cis-HPSS(E6).

Original language	English
Pages (from-to)	282-288
Number of pages	7
Journal	Science in China, Series B: Chemistry
Volume	45
Issue number	3
DOIs	https://doi.org/10.1360/02yb9037
Publication status	Published - Jun 2002
Externally published	Yes

Keywords

HPS molecule
Isomerization
Potential energy surface
Stability

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10.1360/02yb9037

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Yu, H., Chi, Y., Fu, H., Huang, X., Li, Z., & Sun, J. (2002). Structures and stabilities of HPS₂ isomers. Science in China, Series B: Chemistry, 45(3), 282-288. https://doi.org/10.1360/02yb9037

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title = "Structures and stabilities of HPS2 isomers",

abstract = "The potential energy surface of HPS2 system containing nine isomers and fifteen transition states is obtained at MP2/6-311++G(d, p) and QCISD(t)/6-311++G(3df,2p)(single-point) levels. On the potential energy surface, the lowest-lying trans-HSPS(E1) is found to be thermodynamically the most stable isomer followed by cis-HSPS(E2) and HP(S)S(C2v, E3) at 3.43 and 14.17 kj/mol, respectively. The computed results show that species E1, E2, E3, stereo HP(S)S(CS, E4) with PSS three-membered ring, isomers trans-HPSS(E5) and cis-HPSS(E6) which coexist with E4 are kinetic stable isomers. The products E6 and E5 in the reaction of HP with S2 can be isomerized into higher kinetic stable isomer E4 with 65.75 and 71.73 kj/mol reaction barrier height, respectively. The predicated results may correct the possible inaccurate conclusion in which the product was experimentally assigned as isomer cis-HPSS(E6).",

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

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

year = "2002",

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doi = "10.1360/02yb9037",

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TY - JOUR

T1 - Structures and stabilities of HPS2 isomers

AU - Yu, Haitao

AU - Chi, Yujuan

AU - Fu, Honggang

AU - Huang, Xuri

AU - Li, Zesheng

AU - Sun, Jiazhong

PY - 2002/6

Y1 - 2002/6

N2 - The potential energy surface of HPS2 system containing nine isomers and fifteen transition states is obtained at MP2/6-311++G(d, p) and QCISD(t)/6-311++G(3df,2p)(single-point) levels. On the potential energy surface, the lowest-lying trans-HSPS(E1) is found to be thermodynamically the most stable isomer followed by cis-HSPS(E2) and HP(S)S(C2v, E3) at 3.43 and 14.17 kj/mol, respectively. The computed results show that species E1, E2, E3, stereo HP(S)S(CS, E4) with PSS three-membered ring, isomers trans-HPSS(E5) and cis-HPSS(E6) which coexist with E4 are kinetic stable isomers. The products E6 and E5 in the reaction of HP with S2 can be isomerized into higher kinetic stable isomer E4 with 65.75 and 71.73 kj/mol reaction barrier height, respectively. The predicated results may correct the possible inaccurate conclusion in which the product was experimentally assigned as isomer cis-HPSS(E6).

AB - The potential energy surface of HPS2 system containing nine isomers and fifteen transition states is obtained at MP2/6-311++G(d, p) and QCISD(t)/6-311++G(3df,2p)(single-point) levels. On the potential energy surface, the lowest-lying trans-HSPS(E1) is found to be thermodynamically the most stable isomer followed by cis-HSPS(E2) and HP(S)S(C2v, E3) at 3.43 and 14.17 kj/mol, respectively. The computed results show that species E1, E2, E3, stereo HP(S)S(CS, E4) with PSS three-membered ring, isomers trans-HPSS(E5) and cis-HPSS(E6) which coexist with E4 are kinetic stable isomers. The products E6 and E5 in the reaction of HP with S2 can be isomerized into higher kinetic stable isomer E4 with 65.75 and 71.73 kj/mol reaction barrier height, respectively. The predicated results may correct the possible inaccurate conclusion in which the product was experimentally assigned as isomer cis-HPSS(E6).

KW - HPS molecule

KW - Isomerization

KW - Potential energy surface

KW - Stability

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U2 - 10.1360/02yb9037

DO - 10.1360/02yb9037

M3 - Article

AN - SCOPUS:0036618884

SN - 1006-9291

VL - 45

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EP - 288

JO - Science in China, Series B: Chemistry

JF - Science in China, Series B: Chemistry

IS - 3

ER -

Structures and stabilities of HPS₂ isomers

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