Hai-yan Yu, Bao-zong Li, Yong-min Guo. Theoretical Study on Reaction Mechanism of Tautomerization of Indazole and 3-halogeno-indazole[J]. Chinese Journal of Chemical Physics , 2006, 19(3): 233-237. doi: 10.1360/cjcp2006.19(3).233.5
Citation: Hai-yan Yu, Bao-zong Li, Yong-min Guo. Theoretical Study on Reaction Mechanism of Tautomerization of Indazole and 3-halogeno-indazole[J]. Chinese Journal of Chemical Physics , 2006, 19(3): 233-237. doi: 10.1360/cjcp2006.19(3).233.5

Theoretical Study on Reaction Mechanism of Tautomerization of Indazole and 3-halogeno-indazole

doi: 10.1360/cjcp2006.19(3).233.5
  • Received Date: 2005-06-02
  • The molecular structures of indazole and 3-halogeno-indazole tautomers were calculated by the B3LYP method at the 6-311G** level, both in the gaseous and aqueous phases, with full geometry optimization.The geometry and electronic structure of the tautomers of indazole, 3-halogeno-indazole and their transition states were obtained. The Onsager solvate theory model was employed for the aqueous solution calculations.The results of the calculation indicated that the N1-H form of the studied molecule is more stable than that of the N2-H form. The influences of the different 3-halogeno and solvent effects on the geometry, energy,charge and activation energy were discussed. The reaction mechanism of the tautomerization of indazole and 3-halogeno-indazole was also studied and a three-membered cyclic transition state of the tautomer reaction has been obtained.
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Theoretical Study on Reaction Mechanism of Tautomerization of Indazole and 3-halogeno-indazole

doi: 10.1360/cjcp2006.19(3).233.5

Abstract: The molecular structures of indazole and 3-halogeno-indazole tautomers were calculated by the B3LYP method at the 6-311G** level, both in the gaseous and aqueous phases, with full geometry optimization.The geometry and electronic structure of the tautomers of indazole, 3-halogeno-indazole and their transition states were obtained. The Onsager solvate theory model was employed for the aqueous solution calculations.The results of the calculation indicated that the N1-H form of the studied molecule is more stable than that of the N2-H form. The influences of the different 3-halogeno and solvent effects on the geometry, energy,charge and activation energy were discussed. The reaction mechanism of the tautomerization of indazole and 3-halogeno-indazole was also studied and a three-membered cyclic transition state of the tautomer reaction has been obtained.

Hai-yan Yu, Bao-zong Li, Yong-min Guo. Theoretical Study on Reaction Mechanism of Tautomerization of Indazole and 3-halogeno-indazole[J]. Chinese Journal of Chemical Physics , 2006, 19(3): 233-237. doi: 10.1360/cjcp2006.19(3).233.5
Citation: Hai-yan Yu, Bao-zong Li, Yong-min Guo. Theoretical Study on Reaction Mechanism of Tautomerization of Indazole and 3-halogeno-indazole[J]. Chinese Journal of Chemical Physics , 2006, 19(3): 233-237. doi: 10.1360/cjcp2006.19(3).233.5

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