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

1.
College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080;
2.
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023

Received Date: 8 October 2002

Fund Project: 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).

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.
- HPS₃ system,
- stability,
- isomer,
- isomerization
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