Two Novel Isomers of HPS3 System

Hai Tao YU Ming Xia LI Yu Juan CHI Fu Long YUANG Hong Gang FU Jia Zhong SUN

引用本文: Hai Tao YU,  Ming Xia LI,  Yu Juan CHI,  Fu Long YUANG,  Hong Gang FU,  Jia Zhong SUN. Two Novel Isomers of HPS3 System[J]. Chinese Chemical Letters, 2003, 14(8): 860-862. shu
Citation:  Hai Tao YU,  Ming Xia LI,  Yu Juan CHI,  Fu Long YUANG,  Hong Gang FU,  Jia Zhong SUN. Two Novel Isomers of HPS3 System[J]. Chinese Chemical Letters, 2003, 14(8): 860-862. shu

Two Novel Isomers of HPS3 System

  • 基金项目:

    This work is supported by the National Natural Science Foundation of China (No.20171016, 20271019), the Natural Science Foundation of Heilongjiang Province of China (No.E00-16), the Doctoral Start-up Foundation of Heilongjiang University (2002), and the Science Foundation for Excellent Youth of Heilongjiang University (J200106).

摘要: 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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  • 收稿日期:  2002-10-08
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