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author:

Chen, W.-K. (Chen, W.-K..) [1] | Lu, C.-H. (Lu, C.-H..) [2] | Xu, J. (Xu, J..) [3] | Yang, Y.-C. (Yang, Y.-C..) [4] | Li, J.-Q. (Li, J.-Q..) [5]

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Scopus CSCD

Abstract:

Semiempirical quantum chemistry method AM1, Hartree-Fock method at 3-21G* basis set level and density functional method at B3LYP/6-31G(d) basis set level were employed to study the total 35 tautomers with planar conformational isomer of molecule uric acid. The calculated results show that the tricarbonyl tautomer is the most stable and the trihydroxy tautomer is the most unstable of all 35 tautomers, which is in agreement with the experiment. The bond lengths and bond population analysis are presented in this paper. The average C-N bond lengths became shorter when the amount of hydroxy groups in tautomers increased and the average C-C bond lengths had no remarkable chang in all tautomers.

Keyword:

Density functional theory; Quantum chemistry; Tautomerism; Uric acid

Community:

  • [ 1 ] [Chen, W.-K.]Institute of Solid State Chemistry, Ningbo University, Ningbo, Zhejiang 315211, China
  • [ 2 ] [Chen, W.-K.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 3 ] [Lu, C.-H.]Chinese Academy of Engineering Physics, Mianyang, Sichuan 621900, China
  • [ 4 ] [Xu, J.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 5 ] [Yang, Y.-C.]Department of Chemistry, Sichuan Normal College, Nanchong, Sichuan 637002, China
  • [ 6 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China

Reprint 's Address:

  • [Chen, W.-K.]Institute of Solid State Chemistry, Ningbo University, Ningbo, Zhejiang 315211, China

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2002

Issue: 2

Volume: 21

Page: 186-190

0 . 3 2 4

JCR@2002

5 . 9 0 0

JCR@2023

JCR Journal Grade:4

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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