Please wait a minute...
Acta Physico-Chimica Sinica  2002, Vol. 18 Issue (01): 87-90    DOI: 10.3866/PKU.WHXB20020120
The Structures and Relative Stabilities of HBO2 Isomers
Yu Hai-Tao;Chi Yu-Juan;Fu Hong-Gang;Huang Xu-Ri;Sun Jia-Zhong
College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080;State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023
Download:   PDF(1270KB) Export: BibTeX | EndNote (RIS)      

Abstract  The structures of isomers and transition states of HBO2 system have been investigated using ab initio method at MP2/6311++G(d,p) and QCISD(t)/6311++G(3df,2p)//MP2/6311++G(d,p) (singlepoint) levels of theory. The calculated results show that the chain like HOBO isomer(E1) is kinetically and thermodynamically the most stable isomer. The electronic structure of isomer E1 has been explored. Isomer E2 has C2v symmetry and HBO(O) structure is higher in energy than E1 by 381.72 kJ•mol-1. Because E2 is located in a deeper potential well, it is a stable isomer, and should be observed in experiments.

Key wordsHBO2 system      Electronic structure      Transition state       Stability      Isomerization     
Received: 18 July 2001      Published: 15 January 2002
Corresponding Authors: Fu Hong-Gang     E-mail:
Cite this article:

Yu Hai-Tao;Chi Yu-Juan;Fu Hong-Gang;Huang Xu-Ri;Sun Jia-Zhong. The Structures and Relative Stabilities of HBO2 Isomers. Acta Physico-Chimica Sinica, 2002, 18(01): 87-90.

URL:     OR

[1] YIN Yue-Qi, JIANG Meng-Xu, LIU Chun-Guang. DFT Study of POM-Supported Single Atom Catalyst (M1/POM, M=Ni, Pd, Pt, Cu, Ag, Au, POM=[PW12O40]3-) for Activation of Nitrogen Molecules[J]. Acta Physico-Chimica Sinica, 2018, 34(3): 270-277.
[2] ZHONG Aiguo, LI Rongrong, HONG Qin, ZHANG Jie, CHEN Dan. Understanding the Isomerization of Monosubstituted Alkanes from Energetic and Information-Theoretic Perspectives[J]. Acta Physico-Chimica Sinica, 2018, 34(3): 303-313.
[3] YAN Hui-Jun, LI Biao, JIANG Ning, XIA Ding-Guo. First-Principles Study:the Structural Stability and Sulfur Anion Redox of Li1-xNiO2-ySy[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1781-1788.
[4] GU Jin-Yu, QI Peng-Wei, PENG Yang. Progress on the Development of Inorganic Lead-Free Perovskite Solar Cells[J]. Acta Physico-Chimica Sinica, 2017, 33(7): 1379-1389.
[5] LIU Dan-Yang, WANG Wan-Luo, XU Shou-Hong, LIU Hong-Lai. Photo-Responsivity of Azobenzene-Containing Glycolipid within Liquid-Gas Interface[J]. Acta Physico-Chimica Sinica, 2017, 33(4): 836-844.
[6] ZHANG Yan-Tao, LIU Zhen-Jie, WANG Jia-Wei, WANG Liang, PENG Zhang-Quan. Recent Advances in Li Anode for Aprotic Li-O2 Batteries[J]. Acta Physico-Chimica Sinica, 2017, 33(3): 486-499.
[7] JING Tao, DAI Ying. Development of Solid Solution Photocatalytic Materials[J]. Acta Physico-Chimica Sinica, 2017, 33(2): 295-304.
[8] SUN Xiao-Xiang, CHEN Yu, ZHAO Jian-Xi. Foams Stabilized by Fumed Silica Particles with a Quaternary Ammonium Gemini Surfactant[J]. Acta Physico-Chimica Sinica, 2016, 32(8): 2045-2051.
[9] LI Hong-Mei, LAN Li, CHEN Shan-Hu, LIU Da-Yu, WANG Wei, GONG Mao-Chu, CHEN Yao-Qiang. Preparation of CeO2-ZrO2-Al2O3 with a Composite Precipitant and Its Supported Pd-Only Three-Way Catalyst[J]. Acta Physico-Chimica Sinica, 2016, 32(7): 1734-1746.
[10] WANG Xin, ZHANG Yu-Jin, WANG Chuan-Kui. Optical Properties and Responsive Mechanism of Carbazole-Based Two-Photon Fluorescent Probes for the Detection of Hypochlorite[J]. Acta Physico-Chimica Sinica, 2016, 32(12): 2913-2920.
[11] PEI Lei, ZHANG Gui-Ling, SHANG Yan, SUN Cui-Cui, GAN Tian. Silicon Bridge-Tuned Electronic Structures and Transport Properties of Polymetallocenes[J]. Acta Physico-Chimica Sinica, 2016, 32(10): 2495-2502.
[12] AO Bing-Yun, YE Xiao-Qiu, CHEN Pi-Heng. Progress in Theoretical Research on Plutonium-Based Solid-State Materials[J]. Acta Physico-Chimica Sinica, 2015, 31(Suppl): 3-13.
[13] LI Ru-Song, HE Bin, LI Gang, XU Peng, LU Xin-Cheng, WANG Fei. An Electronic Structure Calculation for 5f States of δ Phase Plutonium Based on the Density Functional Theory Method[J]. Acta Physico-Chimica Sinica, 2015, 31(Suppl): 75-80.
[14] YUAN Jun-Hui, GAO Bo, WANG Wen, WANG Jia-Fu. First-Principles Calculations of the Electronic Structure and Optical Properties of Y-Cu Co-Doped ZnO[J]. Acta Physico-Chimica Sinica, 2015, 31(7): 1302-1308.
[15] WU Na, LUO Qun, WU Zhen-Wu, MA Chang-Qi. Influence of Electrode Interfacial Buffer Layers on Thermal Stability of P3HT:PC61BM Solar Cells[J]. Acta Physico-Chimica Sinica, 2015, 31(7): 1413-1420.