Conformational studies of 1-4-bis(3,5-di-tert-butylpyrazolyl-1-carbonyl) benzene

Ilia A. Guzei, Kelin Li, James Darkwa

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


In the solid state structure of the title compound (1) the carbonyl group is coplanar with neither the phenyl group nor pyrazolyl moiety. The electron density delocalization between these three aromatic parts of the molecule is minimal. The molecular conformation about the C-N bond of the O=C-N-N fragment is E due to electrostatic reasons. Density Functional Theory (DFT) and Natural Bond Orbital Theory (NBO) studies of related (pyrazolyl-1-carbonyl)benzenes are presented.

Original languageEnglish
Pages (from-to)197-202
Number of pages6
JournalJournal of Chemical Crystallography
Issue number3
Publication statusPublished - Mar 2005
Externally publishedYes


  • Conformation
  • DFT
  • NBO
  • X-ray analysis

ASJC Scopus subject areas

  • General Chemistry
  • Condensed Matter Physics


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