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author:

Chen, WK (Chen, WK.) [1] (Scholars:陈文凯) | Lu, CH (Lu, CH.) [2] | Xu, J (Xu, J.) [3] | Yang, YC (Yang, YC.) [4] | Li, JQ (Li, JQ.) [5]

Indexed by:

Scopus SCIE 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 ] Ningbo Univ, Inst Solid State Chem, Ningbo 315211, Zhejiang, Peoples R China
  • [ 2 ] Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China
  • [ 3 ] Chinese Acad Engn Phys, Sichuan 621900, Peoples R China
  • [ 4 ] Sichuan Normal Coll, Dept Chem, Sichuan 637002, Peoples R China

Reprint 's Address:

  • 李俊钱

    [Li, JQ]Ningbo Univ, Inst Solid State Chem, Ningbo 315211, Zhejiang, Peoples R 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

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

Cited Count:

WoS CC Cited Count: 13

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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