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A theoretical study on the tautomerism of C-carboxylic and methoxycarbonyl substituted azoles

Structural Chemistry, ISSN: 1040-0400, Vol: 16, Issue: 5, Page: 507-514
2005
  • 27
    Citations
  • 0
    Usage
  • 11
    Captures
  • 0
    Mentions
  • 0
    Social Media
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Metrics Details

  • Citations
    27
    • Citation Indexes
      27
  • Captures
    11

Article Description

DFT calculations (B3LYP/6-31+G** have been carried out on 106 tautomers and conformers of NH-azoles bearing COH and CO CH groups. The following azoles systems have been studied: 2-substituted pyrroles, 2-substituted indoles, 2-substituted imidazoles, 2-substituted benzimidazoles, 4(5)-substituted imidazoles, 3(5)-substituted pyrazoles, 3-substituted indazoles (1H and 2H), 3,4(5)-substituted-1,2,3(5)-triazoles, 2,3(5)-substituted-1,2(3),4-triazoles, 4(5)-1,2,3,4(5)-tetrazoles. In the case of pyrazole, 3,5-disubstituted derivatives have also been computed, including four dimers. © 2005 Springer Science+Business Media, Inc.

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