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| Structures and stabilities of HPS_2 isomers | |
| 作者姓名： | 于海涛 池玉娟 傅宏刚 黄旭日 李泽生 孙家钟 |
| 作者单位： | YU Haitao CHI Yujuan FU HonggangHUANG Xuri LI Zesheng & SUN JiazhongCollege of Chemistry and Chemical Engineering，Heilongjiang University，Harbin 150080，China;State Key Laboratory of Theoretical and Computational Che |
| 基金项目： | This work was supported by the National Natural Science Foundation of China (Grant Nos. 20171015 and 20171016)，the Natural Science Foundation of Heilongjiang Province of China (Grant Nos. E00-16 and B00-06)，the Science Foundation for Excellent Youth |
| 摘 要： | 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 frans-HSPS(EI) is found to be thermodynami-cally the most stable isomer followed by cis-HSPS(E2) and HP(S)S(C2v, E3) at 3.43 and 14.17 kJ/mol higher, 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 kinetically 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 that the product was experimentally assigned as isomer cis-HPSS(E6). |
Structures and stabilities of HPS2 isomers |
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| YU Haitao CHI Yujuan FU HonggangHUANG Xuri LI Zesheng & SUN JiazhongCollege of Chemistry and Chemical Engineering,Heilongjiang University,Harbin ,China,State Key Laboratory of Theoretical and Computational Che.Structures and stabilities of HPS_2 isomers[J].Science in China(Chemistry),2002,45(3). | |
| Authors: | YU Haitao CHI Yujuan FU HonggangHUANG Xuri LI Zesheng & SUN JiazhongCollege of Chemistry and Chemical Engineering Heilongjiang University Harbin China State Key Laboratory of Theoretical and Computational Che |
| Institution: | 1. College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080, China;State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China 2. College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080, China 3. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China |
| 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 frans-HSPS(EI) is found to be thermodynami-cally the most stable isomer followed by cis-HSPS(E2) and HP(S)S(C2v, E3) at 3.43 and 14.17 kJ/mol higher, 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 kinetically 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 that the product was experimentally assigned as isomer cis-HPSS(E6). |
| Keywords: | potential energy surface HPS2 molecule isomerization stability |
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