Structures and Stability of HPO3 Isomers

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (8): 769-774. Previous Articles Next Articles

HPO₃异构体结构与稳定性

于海涛¹, 仲华¹, 池玉娟^1,2, 付宏刚^1,2,3, 孙家钟^1,3

1. 黑龙江大学化学化工学院, 哈尔滨, 150080;
2. 哈尔滨工业大学应用化学系, 哈尔滨, 150001;
3. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春, 130023

投稿日期:2003-08-16 修回日期:2003-12-20 发布日期:2014-02-18
通讯作者: 付宏刚,E-mail:fuhg@vip.sina.com E-mail:fuhg@vip.sina.com
基金资助:
国家自然科学基金(Nos.20301006,20271019)及黑龙江省杰出青年科学基金(2003)资助项目.

Structures and Stability of HPO₃ Isomers

YU Hai-Tao¹, ZHONG Huaa¹, CHI Yu-Juan^1,2, FU Hong-Gang^1,2,3, SUN Jia-Zhong^1,3

1. College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080;
2. Department of Applied Chemistry, Harbin Institute of Technology, Harbin 150001;
3. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023

Received:2003-08-16 Revised:2003-12-20 Published:2014-02-18

Abstract

The potential energy surface (PES) of HPO₃ system including nine isomers and eleven transition states was predicted at B3LYP/6-311++G(3df, 3pd) level of theory, and the connections were checked by intrinsic reaction coordinate calculations. The calculated results indicated that in HPO₃ system thermodynamically the most stable species HOPO₂ with planar structure (E1), (cis, cis)-HOOPO conformational isomer (E3), and stereo HP(O)O₂ with C_s symmetry, were found to have higher kinetic stability. The predicted results are in good agreement with previous experimental studies. Two new stereoisomers with HOPO₂ connectivity obtained in this work were unstable because of their very low dissociation energies.

Key words: HPO₃ system, isomer, isomerization, kinetic stability

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YU Hai-Tao, ZHONG Huaa, CHI Yu-Juan, FU Hong-Gang, SUN Jia-Zhong. Structures and Stability of HPO₃ Isomers[J]. Acta Chimica Sinica, 2004, 62(8): 769-774.

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HPO₃异构体结构与稳定性

Structures and Stability of HPO₃ Isomers

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HPO3异构体结构与稳定性