Structural flexibility of DABCO. Ab initio and DFT benchmark study

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Abstract

The energy and structural parameters of 1,4-diazabicyclo[2.2.2]octane (DABCO) obtained by various DFT methods are examined versus ab initio and experimental data. The features of twisting potentials of DABCO and closely-related species (1-azabicyclo[2.2.2]octane and bicyclo[2.2.2]octane) are discussed in light of computational schemes applied.

Original languageEnglish
Pages (from-to)87-90
Number of pages4
JournalChemical Physics Letters
Volume667
DOIs
Publication statusPublished - 1 Jan 2017

Keywords

  • Ab initio calculations
  • Bicyclo[2.2.2]octane
  • Conformations
  • Twisting potential
  • TRIETHYLENEDIAMINE
  • VIBRATIONAL-SPECTRA
  • SUZUKI-MIYAURA
  • HYBRID DENSITY FUNCTIONALS
  • ACCURACY
  • MOLECULES
  • 2ND DERIVATIVES
  • CHEMISTRY
  • DYNAMICS
  • ELECTRONIC-STRUCTURE

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