Quantum Chemical Study on the Tautomeric Reaction of p -R-phenyltetrazoles
Xu Wen-Yuan,Hong San-Guo,Peng Yi-Yuan,Li Yong-Hong,Wang Sheng
Department of Chemistry,Jiangxi Normal University,Nanchang 330027
Department of Chemistry,Jiangxi Normal University,Nanchang 330027
PM3 method has been applied to study the tautomeric reactions of p-R-phenyltetrazoles. The results obtained show that these tautomeric reactions are all endothermic. The activation energies of the tautomeric reactions are 234.101(H), 234.311(CH3), 233.599(CI) and 232.031(NO2) kJ•mol-1, respectively. The reaction has higher activation energy when R is an electron-donating group, and has lower activation energy when R is an electron-attracting group.
Keywords: Tautomerism Transition state Reaction pathway
Received: 1997-03-26 Accepted: 1997-05-12 Publication Date (Web): 1997-12-15
Corresponding Authors: Hong San-Guo Email:
Cite this article: 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. doi: 10.3866/PKU.WHXB19971211
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11． SHEN Qian, GAN Lin, LIU Song, CAO Yang, WANG Zhen-Xing, HUI Jing-Shu, GUO Xue-Feng.Reversible Photomodulation of Organic Transistor Performance by Conformation-Induced Capacitive Coupling[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1941-1946
12． 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
13． 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
14． 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
15． 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
16． WANG Luo-Xin, YI Chang-Hai, ZOU Han-Tao, XU Jie, XU Wei-Lin.cis-trans Isomerization of Azobenzene Confined inside an Armchair (8,8) Single-Walled Carbon Nanotube[J]. Acta Phys. -Chim. Sin., 2010,26(01): 149-154
17． 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
18． ZHU Yue, PU Min, HE Jing, EVANS David G..Photoisomerization Mechanism of the Trans-cis Azobenzene Sulphonate Derivatives[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2296-2304
19． 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
20． 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
21． 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
22． 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
23． 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
24． LI Wen-Zuo; CHENG Jian-Bo; LI Qing-Zhong; GONG Bao-An; SUN Jia-Zhong.Structures and Isomerization Reactions of the Germylenoid H2GeClMgCl in Solution[J]. Acta Phys. -Chim. Sin., 2009,25(01): 121-125
25． 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
26． 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
27． WANG Luo-Xin; TUO Xin-Lin; XU Jie; LI Song-Nian; WANG Xiao-Gong.Effect of Trans-Cis Isomerization on the Sensitivity of Energetic Azo-Compounds[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1756-1760
28． 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
29． MAO Shuang; TAN Ying-Xiong; PU Xue-Mei; LI Lai-Cai; TIAN An-Min.Isomerization and Conformation Transformation of Triazane[J]. Acta Phys. -Chim. Sin., 2008,24(06): 981-986
30． LI Wen-Zuo; CHENG Jian-Bo; GONG Bao-An; YU Jian-Kang; SUN Jia-Zhong.Structures and Isomerization Reactions of the Silylenoid H2SiClBeCl[J]. Acta Phys. -Chim. Sin., 2008,24(05): 901-904
31． 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
32． 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
33． LI Wen-Zuo; TAN Hai-Na; XIAO Cui-Ping; GONG Bao-An; CHENG Jian-Bo.DFT Study on the Unsaturated Germylenoid H2C=GeLiCl[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1811-1814
34． 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
35． 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
36． 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
37． 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
38． ZHANG Shu-Qiang;WANG Ya-Qiong;ZHENG Xu-Ming.Density Functional Theory Investigation of the Photoisomerization Reaction of Nitroalkanes and Nirroaromatic Compounds[J]. Acta Phys. -Chim. Sin., 2006,22(12): 1489-1494
39． 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
40． 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
41． 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
42． LIANG Wan-Chun;LI Hao-Ran;HU Xing-Bang;HAN Shi-Jun.Density Functional Studies on Formamide′s Water-influenced Proton Transfer in Solution[J]. Acta Phys. -Chim. Sin., 2006,22(07): 797-803
43． 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
44． LI Wen-Zuo;GONG Bao-An;CHENG Jian-Bo.DFT Study on the Unsaturated Silylenoid H2C=SiNaF[J]. Acta Phys. -Chim. Sin., 2006,22(06): 653-656
45． 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
46． 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
47． HU Xing-bang; LI Hao-ran; LIANG Wan-chun; HAN Shi-jun.Explore the Effect Induced by Water in the Proton Transfer Process of 5-fluorouracil[J]. Acta Phys. -Chim. Sin., 2005,21(09): 952-956
48． 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
49． 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
50． 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
51． 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
52． 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
53． Ning Bin;Fan Lou-Zhen;Zheng Li-Ping;Cao Yong;Guo Zhi-Xin.Electrochemical Properties of Methanofullerenes[J]. Acta Phys. -Chim. Sin., 2003,19(10): 917-921
54． 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
55． 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
56． 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
57． Yu Hai-Tao;Chi Yu-Juan;Fu Hong-Gang;Li Ze-Sheng;Sun Jia-Zhong.The Stability of Phosphaalkynes R-C≡P (R=－BH2, －CH3,－NH2, －OH) and Their Isomers[J]. Acta Phys. -Chim. Sin., 2003,19(02): 125-129
58． 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
59． 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
60． 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
61． 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
62． 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
63． 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
64． 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
65． 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
66． 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
67． Zhang Wen-Qin, Zhang Zhi-Ming, Zheng Yan, Wang Shu-Li, Zhao Shu-Na.Crystal Structure and Photochemical Properties of r-1,c-2,t-3,t-4-1,3-bis(4-biphenyl)-2,4-di(4-pyridyl)cyclobutane[J]. Acta Phys. -Chim. Sin., 2000,16(03): 207-213
68． 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
69． 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
70． 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
71． 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
72． Hu Hai-Quan.Mechanism of the Isomerization of Nitryl Hydride[J]. Acta Phys. -Chim. Sin., 1998,14(06): 544-547
73． Hu Hai-Quan, Liu Cheng-Bu.Mechanism of the Isomerization of Difluorosilacyclopropene[J]. Acta Phys. -Chim. Sin., 1998,14(04): 349-352
74． 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
75． Ke Jie,Lu Jie,Zhong Ming-Hong,Zou Lei,Han Bu-Xing,Yan Hai-Ke.Effect of Ethanol on the Tautomerism of Ethyl Acetoacetate in Supercritical CO2[J]. Acta Phys. -Chim. Sin., 1997,13(04): 351-353
76． Li Ze-Min,Wu Shi-Kang.Study on Photophysical Behaviors of Styryl Pyrazine Derivatives[J]. Acta Phys. -Chim. Sin., 1996,12(05): 418-422
77． 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
78． Liu Tian-Jun,Wu Shi-Kang.The Photoisomerization of Azobenzene for Regulating the Complex Behavior of Viologen with Eosin[J]. Acta Phys. -Chim. Sin., 1996,12(04): 329-336
79． 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
80． Xu Zong-Rong,Tian Zhi-Yue.The Quantum Theory of Reactive Rate for Isomerization Photochemical Reaction[J]. Acta Phys. -Chim. Sin., 1995,11(08): 762-765
81． 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
82． Hong San-Guo.Quantum Chemical Study of the Thermolysis of Chroman[J]. Acta Phys. -Chim. Sin., 1995,11(04): 297-301
83． Liao Jie-Lou;Xin Hou-Wen.Theoretical Study on Topological Structures Losing Stability and Bifurcations of Reactive Paths on A+B2 Reactive Potential Energy Surface[J]. Acta Phys. -Chim. Sin., 1995,11(03): 247-251
84． 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
85． 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
86． Yan Zheng-Lin, Wu Shi-Kang.The Photophysical Behavior of 2-Pyrazoline with Azastilbene[J]. Acta Phys. -Chim. Sin., 1994,10(07): 610-615
87． Tang Yi, Lu Lu, Gao Zi.Studies on the Control of the Pore-opening Size of HM Zeolite and its Para-selectivity[J]. Acta Phys. -Chim. Sin., 1994,10(06): 514-520
88． 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
89． 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
90． 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
91． Hong San-Guo.A Quantum Chemical Study on Substituent Effect of Thermolysis of RNHCN2CN[J]. Acta Phys. -Chim. Sin., 1993,9(03): 305-310
92． 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
93． Sun Hong-Zhe; Li Cun; Yao Yi-Ming; Fang Qi; You Xiao-Ceng.NMR Studies of the Isomer Conversion of Formanilide[J]. Acta Phys. -Chim. Sin., 1993,9(01): 117-120
94． 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
95． 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