Register
ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 1994,Vol.10>> Issue(04)>> 367-370     doi: 10.3866/PKU.WHXB19940416         中文摘要
LMO Study on the Reaction: H3PO→H2POH
Yang Jie, Liang Guo-Ming, Tian An-Min, Yan Guo-Sen
Department of Chemistry, Sichuan University, Chengdu 610064
Full text: PDF (620KB) HTML Export: BibTeX | EndNote (RIS)

The localized molecular orbital (LMO) theory is used to study the reaction mechanism of the isomerization reaction: H_3PO→H_2POH. The energy transition state (TS) of the reaction is also obtained by Powell's mehtod using 6-31G basis set. The resluts show that the lone pair electrons of oxygen atom play an forortant role in this reaction.



Keywords: LMO   Isomerization reaction   Transition state  
Received: 1992-10-19 Accepted: 1993-02-05 Publication Date (Web): 1994-04-15
Corresponding Authors: Tian An-Min Email:


Cite this article: Yang Jie, Liang Guo-Ming, Tian An-Min, Yan Guo-Sen. LMO Study on the Reaction: H3PO→H2POH[J]. Acta Phys. -Chim. Sin., 1994,10 (04): 367-370.    doi: 10.3866/PKU.WHXB19940416
1. GUO Xiao-Nan, DU Rui, ZHAO Yan-Ying, PEI Ke-Mei, WANG Hui-Gang, ZHENG Xu-Ming.Dynamic Structures of 2-Thiopyrimidone and 2-Thiopyridone in B-Band Absorptions[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1570-1578
2. DU Yu-Dong, ZHAO Wei-Na, GUO Xin, ZHANG Yong-Fan, CHEN Wen-Kai.Adsorption and Dissociation of Methanol on Perfect FeS2(100) Surface[J]. Acta Phys. -Chim. Sin., 2011,27(05): 1075-1080
3. CUI Feng-Chao, YU Hong-Bo, WANG Qin, YE Wan-Li, LIU Jing-Yao.Mechanism and Kinetics of the CH3OCF2CF2OCH3+Cl Reaction[J]. Acta Phys. -Chim. Sin., 2011,27(02): 337-342
4. WU Li-Xia, YU Feng, LIU Jing, DAI Jing-Hua, ZHOU Xiao-Guo, LIU Shi-Lin.Ab initioMolecular Dynamics Investigation on the Production Channels for the Reaction of O- with CH3F[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2331-2336
5. SUN Long, XIE Ju.Insertion Reactions of Heterocyclic Stable Silylenes into HF, H2O and NH3[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1429-1434
6. SUN Xi-Yuan, DU Ji-Guang, JIANG Gang.Ab initio Investigation of the Structures and Electronic Properties  of PdO0,±1, PdH0,±1 and PdOH Molecules[J]. Acta Phys. -Chim. Sin., 2010,26(02): 436-440
7. CHEN Xiu-Min, YANG Bin, TAO Dong-Ping, DAI Yong-Nian.Formation Mechanism of [AlCl]n during Production of Aluminum by AlCl Disproportionation[J]. Acta Phys. -Chim. Sin., 2010,26(02): 415-421
8. WANG Yong-Xia, DUAN Xue-Mei, Wang Qin, LIU Jing-Yao.Direct Ab initio Dynamics on the Reaction o fMethanethiol and Hydrogen Atom[J]. Acta Phys. -Chim. Sin., 2010,26(01): 183-187
9. ZHANG Dong-Dong, ZHOU Li-Xin.Interaction of a trans-Palladium(II) Complex Containing Planar Amine Ligands with DNA Bases[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2551-2557
10. ZHAO Ya-Hua.Hydrolysis Mechanism of New Anticancer Drug Transplatin Analogues Containing One Nonplanar Heterocyclic Amine Ligand[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2350-2356
11. ZHANG Fu-Lan, LI Lai-Cai, TIAN An-Min.Ethane Adsorption and Decomposition on Ni(111) Surface[J]. Acta Phys. -Chim. Sin., 2009,25(09): 1883-1889
12. ZHENG Zheng, LIU Zhen-Ming, ZHANG Liang-Ren.A Combined Method for Determining Reaction Transition State Geometry and Energy[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1439-1442
13. NI Zhe-Ming, MAO Jiang-Hong, PAN Guo-Xiang, XU Qian, LI Xiao-Nian.Mechanism of Palladium-Catalyzed Methanol Decomposition for Hydrogen Production[J]. Acta Phys. -Chim. Sin., 2009,25(05): 876-882
14. ZHANG Xu, CHU Wei, CHEN Jian-Jun, DAI Xiao-Yan.Ring-Opening Polymerization of Ethylene Oxide Initiated by Sodium Methoxide[J]. Acta Phys. -Chim. Sin., 2009,25(03): 451-456
15. LI Xiao-Yan; ZENG Yan-Li; MENG Ling-Peng; ZHENG Shi-Jun.Reaction Mechanisms of HCHO+X(X=F, Cl, Br)[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2053-2058
16. MAO Jiang-Hong; NI Zhe-Ming; PAN Guo-Xiang; XU Qian.Mechanism of the Copper-Catalyzed Water Gas Shift Reaction[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2059-2064
17. XU Bao-En; LI Xiao-Yan; ZENG Yan-Li; MENG Ling-Peng; ZHANG Ping; LIU Zhan-Rong.Reaction Mechanisms and Topological Studies of Electronic Density on the Reaction of CH3SH with CN·Radical[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1245-1251
18. ZHANG Cai-Yun; CUI Li-Ya; WU Hai-Shun.Structure and Stability of Endohedral Complexes X@(HAlNH)12 (X=Be,Mg, Ca, Zn, Al+, Ga+)[J]. Acta Phys. -Chim. Sin., 2008,24(03): 405-410
19. XU Bo-Hua; LI Lai-Cai; WANG Xin; TIAN An-Min.Theoretical Study on the Structures and Stabilities of the N5H5 Isomers[J]. Acta Phys. -Chim. Sin., 2008,24(01): 67-73
20. ZHOU Jun-Hong; ZENG Yan-Li; ZHANG Xue-Ying; MENG Ling-Peng; ZHENG Shi-Jun.Reaction Mechanisms and Topological Studies of Electron Density for IClO2 Isomerization[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1229-1234
21. HU Qi-Shan; LIU Jun-Ling; LI Lai-Cai; TIAN An-Min.Reaction Mechanism of the Activation of Ethane via Cobalt AtomCatalysis[J]. Acta Phys. -Chim. Sin., 2007,23(06): 916-920
22. YANG Li-Juan;MENG Ling-Peng;ZENG Yan-Li;ZHENG Shi-Jun
.Quantum Chemistry and Electron Density Topological Study on the Reaction of CH2NH(s) with O(3P) Atom[J]. Acta Phys. -Chim. Sin., 2007,23(03): 311-316

23. LIU Le-Yan;GENG Zhi-Yuan;ZHAO Cun-Yuan;WANG Yong-Cheng;LI Zhao-Hui .Gas-phase Reaction Mechanism of Allyl anion with N2O[J]. Acta Phys. -Chim. Sin., 2007,23(02): 217-222
24. LI Rui-Fang;SHANG Zhen-Feng;XU Xiu-Fang;WANG Gui-Chang .Theoretical Studies on the Growth Mechanism of Armchair Single-walled Carbon Nanotube[J]. Acta Phys. -Chim. Sin., 2006,22(11): 1388-1392
25. YUAN Li-Xia;YANG Guo-Ying;SUN De-Sheng;WANG Zun-Yao;CHI Qing-Qing.Theoretical and Experimental Study on the Reaction Mechanism of Br2+Cl2=2BrCl[J]. Acta Phys. -Chim. Sin., 2006,22(10): 1191-1195
26. WANG Lian-Bin;WU Wen-Peng;ZHANG Jing-Lai;CAO Ze-Xing.Theoretical Study on the Electronic Spectra of cis-HOOOH and trans-HOOOH[J]. Acta Phys. -Chim. Sin., 2006,22(09): 1079-1084
27. MO Li-Xin;ZENG Yan-Li;ZHENG Shi-Jun;MENG Ling-Peng.Topological Study on the Reaction Mechanism of BH2+ with H2O Reaction[J]. Acta Phys. -Chim. Sin., 2006,22(06): 706-711
28. ZHENG Yan; ZHA Dong; LI Lai-cai.Theoretical Study on the Mechanism of the Reaction of CF3O2 with NO[J]. Acta Phys. -Chim. Sin., 2006,22(02): 156-160
29. WEI Wen-mei; ZHENG Ren-hui; TIAN Yan; HE Tian-jing; CHEN Dong-ming; LIU Fan-chen.Theoretical Studies of the Rate Constants for Peroxyacetyl Nitrate Decomposing to CH3C(O)O+NO3[J]. Acta Phys. -Chim. Sin., 2006,22(01): 53-58
30. LI Hui-ying; PU Min; CHEN Biao-hua.DFT Study on Double-bond Isomerization of trans-2-butene Catalyzed by Zeolites[J]. Acta Phys. -Chim. Sin., 2005,21(08): 898-902
31. LI Lai-Cai; ZHU Yuan-Qiang; ZHA Dong; TIAN An-Min.Theoretical Study on the Mechanism of the Reaction of CH3CF2O2 with HO2 Radical[J]. Acta Phys. -Chim. Sin., 2005,21(05): 490-493
32. ZHOU Jun-Hong;ZENG Yan-Li;MENG Ling-Peng;ZHENG Shi-Jun.Reaction Mechanisms and Topological Studies of Electron Density on the Reaction of ClO and ClO Radical[J]. Acta Phys. -Chim. Sin., 2005,21(02): 166-172
33. Wang Yong;Li Hao-Ran;Wang Cong-Min;Xu Ying-Jie;Han Shi-Jun.Quantum Chemistry Study on the Cycloaddition Reaction of Dibromocarbene and Formaldehyde[J]. Acta Phys. -Chim. Sin., 2004,20(11): 1339-1344
34. Pu Min;Liu Kun-Hui;Li Hui-Ying;Chen Biao-Hua.DFT Studies on Reaction Mechanism of the Double Bond Isomerization of Butene Catalyzed by 1-ethyl-3-methyl-lmidazolium of the Ionic Liquid[J]. Acta Phys. -Chim. Sin., 2004,20(08): 826-830
35. Li Lai-Cai;Tian An-Min.Quantum Study on the Reaction Mechanism of CH3(2A′) Radicals with Ozone Reaction[J]. Acta Phys. -Chim. Sin., 2003,19(07): 626-629
36. Wu Hai-Shun;Xu Xiao-Hong;Ma Wen-Jin;Jia Jian-Feng.A Theoritical Study on the Mechanism of Interconversion of 2-amino-5-mercapto-1,3,4- thiadiazole Isomers[J]. Acta Phys. -Chim. Sin., 2003,19(05): 408-413
37. Wang Zhe-Ming;Yan Zi-Feng.Skeletal Isomerization of Butene on Si, Zr-substituted Aluminum Phosphate Zeolites[J]. Acta Phys. -Chim. Sin., 2003,19(03): 216-220
38. Li Lai-Cai;Zhou Hong-Ping;Tian An-Min.Ab Initio Study on the Mechanism of Ozone and NH2 Radicals Reaction[J]. Acta Phys. -Chim. Sin., 2002,18(09): 838-840
39. Ji Yong-Qiang;Feng Wen-Lin;Hao Mao-Rong;Li Hui-Ying.The Reaction Path and Varitional Rate Constant of the Reaction CH3+CH3NO2→CH4+CH2NO2[J]. Acta Phys. -Chim. Sin., 2002,18(08): 721-726
40. Pu Min;Wang Hai-Xia;Feng Xiao;Wu Dong;Sun Yu-Han.Research on the Rotation Rearrangement of C=C Double Bond of 3-Hydroxy Acrolein by Density Function Theory[J]. Acta Phys. -Chim. Sin., 2002,18(06): 522-526
41. Li Hui-Ying;Feng Wen-Lin;Ji Yong-Qiang;Xu Zhen-Feng;Lei Ming.The Reaction Path and Variational Rate Constant of the Hydrogen Abstraction Reaction CH2O+O[3P]→CHO+OH[J]. Acta Phys. -Chim. Sin., 2002,18(05): 446-450
42. Yu Hai-Tao;Chi Yu-Juan;Fu Hong-Gang;Huang Xu-Ri;Sun Jia-Zhong.The Structures and Relative Stabilities of HBO2 Isomers[J]. Acta Phys. -Chim. Sin., 2002,18(01): 87-90
43. Li Lai-Cai;Zhou Hong-Ping;Tian An-Min.Quantum Chemical Study on the Reaction Mechanism of Ozone with Fluorine Atoms[J]. Acta Phys. -Chim. Sin., 2002,18(01): 59-61
44. Wang Zun-Yao;Xiao He-Ming;Li Jin-Shan.Mechanism of the Reactions F+Cl2->ClF +Cl and Cl′F+Cl->Cl′+ClF[J]. Acta Phys. -Chim. Sin., 2001,17(02): 107-110
45. Li Yong-Hong, Hong San-Guo, Feng Wen-Lin, Lei Ming.Mechanism for lsomerization of 3-hydroxy-2-pyridine lmine[J]. Acta Phys. -Chim. Sin., 2000,16(11): 992-996
46. Fu Ai-Ping, Du Dong-Mei, Zhou Zheng-Yu, Yu Qing-Sen.Electron Transfer Reaction Mechanism between M-C6H6 and M+-C6H6 Complexes[J]. Acta Phys. -Chim. Sin., 2000,16(04): 317-324
47. Hong San-Guo, Peng Yi-Yuan, Zhu Shi-Lai, Wang Shen.Theoretical Study on the Thermolyses of ο-acetylcyclopentanone and ο-acetylcyclohexanone[J]. Acta Phys. -Chim. Sin., 1999,15(02): 186-189
48. Lu Xiu-Hui, Liu Cheng-Bu, Deng Cong-Hao.Theoretical Study on Mechanism of Cycloaddition Reaction of Difluorosilylene with Formaldehyde[J]. Acta Phys. -Chim. Sin., 1999,15(01): 78-81
49. Li Yin-Ling, Wang Feng-Qi, Zhen Zhen, Zhang Jian-Cheng, Liu Xin-Hou.The Coloration Mechanism of N-salicylideneanilines and its Derivatives[J]. Acta Phys. -Chim. Sin., 1998,14(11): 981-987
50. Xu Wen-Yuan, Liu Gou-Sheng, Peng Yi-Yuan, Hong San-Guo.AM1 Method Study of Thermolyses of Formacyl and Benzoyl Azides[J]. Acta Phys. -Chim. Sin., 1998,14(07): 669-672
51. Xu Wen-Yuan,Hong San-Guo,Peng Yi-Yuan,Li Yong-Hong,Wang Sheng.Quantum Chemical Study on the Tautomeric Reaction of p -R-phenyltetrazoles[J]. Acta Phys. -Chim. Sin., 1997,13(12): 1115-1118
52. Li Yong-Hong,Peng Yi-Yuan,Wang Chen,Hong San-Huo.AM1 Method Study on the Thermal Diels-Alder Reaction of Cyclohexadiene and CH2=CHR[J]. Acta Phys. -Chim. Sin., 1997,13(06): 532-536
53. Wang Xue-Song,Zhang Bao-Wen,Cao Yi.A Mechanism Study of Sensitized Photoisomerization of Norbornadiene Derivatives[J]. Acta Phys. -Chim. Sin., 1996,12(05): 423-428
54. Li Yong-Hong,Hong San-Guo.Quantum Chemical Study on the Rearrangements of SCRCR'CO[J]. Acta Phys. -Chim. Sin., 1996,12(02): 119-123
55. Li Yin-Ling, Hong San-Guo, Wang Shen.Quantum Chemical Study on the Thermal Eliminations of Carbonic Acid and its Esters[J]. Acta Phys. -Chim. Sin., 1995,11(05): 414-418
56. Hong San-Guo.Quantum Chemical Study of the Thermolysis of Chroman[J]. Acta Phys. -Chim. Sin., 1995,11(04): 297-301
57. Gao Zi, Hua Wei-Ming, Chen Jian-Min, Tang Yi.Characterization of Solid Superacidity by Pentane Isomerization Reaction[J]. Acta Phys. -Chim. Sin., 1994,10(10): 897-902
58. Gao Zi, Chen Jian-Min, Tang Yi, Hua Wei-Ming.Characterization of Solid Superacidity by Butane Isomerization Reaction at Ambient Temperature[J]. Acta Phys. -Chim. Sin., 1994,10(08): 698-703
59. Yan Zheng-Lin, Wu Shi-Kang.The Photophysical Behavior of 2-Pyrazoline with Azastilbene[J]. Acta Phys. -Chim. Sin., 1994,10(07): 610-615
60. Li Qing-Ming, Fang De-Cai, Fu Xiao-Yuan.Theoretical Studies on the Elimination Reaction of Alkyl Fluorides-1[J]. Acta Phys. -Chim. Sin., 1994,10(05): 434-437
61. Zhang Hua-Bei, Liang Guo-Ming, Tian An-Min, Yan Guo-Sen.Study on Bonding Behavior of the element Clusters Lien[J]. Acta Phys. -Chim. Sin., 1994,10(04): 360-362
62. Ji Yong-Qiang, Fu Xiao-Yuan.Theoretical Study on the Thermal Decomposition of 2-nitropropene[J]. Acta Phys. -Chim. Sin., 1994,10(01): 22-25
63. Hong San-Guo.A Quantum Chemical Study on Substituent Effect of Thermolysis of RNHCN2CN[J]. Acta Phys. -Chim. Sin., 1993,9(03): 305-310
64. Liu Ruo-Zhuang; Ma Si-Yu; Li Zong-He.Theoretical Study on the Dynamic Properties and State-Selected rate Constants of the Reaction CH(4Σ-)+H2→CH2(3B1)+H[J]. Acta Phys. -Chim. Sin., 1993,9(02): 155-160
65. Li Qing-Ming; Fu Xiao-Yuan; Zhang Jing-Chang; Cao Wei-Liang.The Topological Characteristics of the Structures in the Vicinity of Transition State of HCN→HNC Isomerization[J]. Acta Phys. -Chim. Sin., 1992,8(06): 724-727
66. Ma Si-Yu; Feng Wen-Lin.Theoretical Study on the Tautomeric Reaction of Acetaldehyde Into Vinyl Alcohol and Ketene Into Ethynol[J]. Acta Phys. -Chim. Sin., 1992,8(05): 654-658
Copyright © 2006-2016 Editorial office of Acta Physico-Chimica Sinica
Address: College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R.China
Service Tel: +8610-62751724 Fax: +8610-62756388 Email:whxb@pku.edu.cn
^ Top