| HPO3异构体结构与稳定性 |
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| 引用本文： | 于海涛,仲华,池玉娟,付宏刚,孙家钟. HPO3异构体结构与稳定性[J]. 化学学报, 2004, 62(8): 769-774 |
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| 作者姓名： | 于海涛 仲华 池玉娟 付宏刚 孙家钟 |
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| 作者单位： | 黑龙江大学化学化工学院,哈尔滨,150080;黑龙江大学化学化工学院,哈尔滨,150080；哈尔滨工业大学应用化学系,哈尔滨,150001;黑龙江大学化学化工学院,哈尔滨,150080；哈尔滨工业大学应用化学系,哈尔滨,150001；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;黑龙江大学化学化工学院,哈尔滨,150080；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 |
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| 基金项目： | 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. |
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| 摘 要： | 使用密度泛函方法(B3LYP)和6-311 G(3df，3pd)基组计算得到了HPO3体系的9个异构体与11个过渡态，并用内禀反应坐标理论验证了异构体的异构化过程．结果表明，在HPO3体系中，只有热力学最稳定的平面型异构体HOFO2(E1)，(cis，cis)构象的HOOPO(E3)和立体的具有Cs对称性的异构体HP(O)O2(E7)具有较高的动力学稳定性，理论预测结果与实验一致．另外2个立体的HOFO2连接方式的异构体(E2和E4)由于解离为HO(Ⅱ) OPO(^2A1)的解离能较低，因此不能稳定存在。
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| 关 键 词： | HPO3体系 异构体 异构化作用 动力学稳定性 |
Structures and Stability of HPO3 Isomers |
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| YU,Hai-Taoa ZHONG,Huaa CHI,Yu-Juan a,b FU,Hong-Gang,a,b,c SUN,Jia-Zhong a,c. Structures and Stability of HPO3 Isomers[J]. Acta Chimica Sinica, 2004, 62(8): 769-774 |
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| Authors: | YU Hai-Taoa ZHONG Huaa CHI Yu-Juan a b FU Hong-Gang a b c SUN Jia-Zhong a c |
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| Abstract: | The potential energy surface (PES) of HPO 3 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 HPO 3 system thermodynamically the most stable species HOPO 2 with planar structure (E1), (cis, cis)-HOOPO conformational isomer (E3), and stereo HP(O)O 2 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 HOPO 2 connectivity obtained in this work were unstable because of their very low dissociation energies. |
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| Keywords: | HPO 3 system isomer isomerization kinetic stability |
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