| Two Novel Isomers of HPS3 System |
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| 作者姓名： | HaiTaoYU MingXiaLI YuJuanCHI FuLongYUANG HongGangFU JiaZhongSUN |
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| 作者单位： | [1]CollegeofChemistryandChemicalEngineering,HeilongjiangUniversity,Harbin150080 [2]CollegeofChemistryandChemicalEngineering,HeilongjiangUniversity,Harbin150080；StateKeyLaboratoryofTheoreticalandComputationalChemistry,InstituteofTheoreticalChemistry,JilinUniversity,Changchun130023 |
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| 基金项目： | 国家自然科学基金，黑龙江省自然科学基金，Doctoral Start-up Foundation of Heilongjiang University，黑龙江大学校科研和教改项目 |
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| 摘 要： | Two new isomers of HPS3 system, FIP(S)S2 and HSSPS, are predicted by means of B3LYP method with 6-311 G(3df,3pd) basis set. The two isomers can isomerize into thermodynamically the most stable species HSPS2, which have been experimentally identified,with relatively higher reaction barriers. In view of their higher thermodynamical and kinetic stability and the experimental observation for I-IP(O)O2 and HOOPO in previous study, we can reasonably believe that the two species can be spectrosymmetrically characterized in future experiments.
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| 关 键 词： | 异构体 HPS3体系 HP（S）S2 HSSPS 稳定性 异构化作用 磷 硫酸磷 硫代氢化物 |
Two Novel Isomers of HPS3 System |
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| HaiTaoYU MingXiaLI YuJuanCHI FuLongYUANG HongGangFU JiaZhongSUN.Two Novel Isomers of HPS3 System[J].Chinese Chemical Letters,2003,14(8):860-862. |
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| Authors: | Hai Tao YU Ming Xia LI Yu Juan CHI Fu Long YUANG Hong Gang FU Jia Zhong SUN |
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| Abstract: | Two new isomers of HPS3 system, HP(S)S2 and HSSPS, are predicted by means of B3LYP method with 6-311++G(3df,3pd) basis set. The two isomers can isomerize into thermodynamically the most stable species HSPS2, which have been experimentally identified, with relatively higher reaction barriers. In view of their higher thermodynamical and kinetic stability and the experimental observation for HP(O)O2 and HOOPO in previous study, we can reasonably believe that the two species can be spectrosymmetrically characterized in future experiments. |
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| Keywords: | HPS3 system stability isomer isomerization |
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