Synthesis and evaluation of aromaticity and tautomerization of pyrazolopyridazin(on)es

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Mengeş N., Bildirici İ.

JOURNAL OF CHEMICAL SCIENCES, vol.129, no.6, pp.741-752, 2017 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 129 Issue: 6
  • Publication Date: 2017
  • Doi Number: 10.1007/s12039-017-1293-3
  • Journal Name: JOURNAL OF CHEMICAL SCIENCES
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.741-752
  • Van Yüzüncü Yıl University Affiliated: Yes

Abstract

Aromaticity of pyrazolopyridazin(on)es was investigated using NICS(0), NICS(1), NICSzz(1), FIPC-NICS and HOMA aromaticity indexes and it was observed that aromaticity of pyridazin(on)es was amenable to aromaticity of pyrazole and vice versa. Some tautomeric forms of pyridazinone were analyzed and the localized orbital locator maps, electron density maps, Fuzzy, Laplacian, and Mayer bond order methods showed dominant form. Different substituents, amine, chlorine, phenyl, methyl, hydrogen, substituted-phenyl, etc. on both the rings were chosen to search out the substituent effect. Aromaticity of pyrazolopyridazin(on)es was searched out in detail for the first time.