A 13C chemical shifts study of iodopyrazoles: experimental results and relativistic and non-relativistic calculations

Ibon Alkorta (Corresponding author), Rosa M. Claramunt, Dionisia Sanz, José Elguero, Wolfgang Holzer

Publications: Contribution to journalArticlePeer Reviewed

Original languageEnglish
Pages (from-to)925-937
Number of pages13
JournalStructural Chemistry
Volume32
Issue number3
DOIs
Publication statusPublished - Jun 2021

Austrian Fields of Science 2012

  • 104026 Spectroscopy

Keywords

  • N chemical shifts
  • Desmotropy
  • mDKS/B3LYP/VDZ
  • mDKS/B3LYP/VTZ
  • nr-GIAO
  • Tautomerism
  • ZORA
  • B3LYP
  • mDKS
  • VDZ
  • VTZ
  • N-15 chemical shifts

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