Quantum mechanics calculations, basicity and crystal structure: the route to transition metal complexes of azahelicenes

Molecules. 2012 Jan 5;17(1):463-79. doi: 10.3390/molecules17010463.

Abstract

Quantum mechanics density functional calculations provided gas-phase electron distributions and proton affinities for several mono- and diaza[5]helicenes; computational results, together with experimental data concerning crystal structures and propensity to methylation of the nitrogen atom(s), provide a basis for designing azahelicene complexes with transition metal ions.

MeSH terms

  • Algorithms
  • Alkalies / chemistry
  • Aza Compounds / chemical synthesis
  • Aza Compounds / chemistry*
  • Computer Simulation
  • Coordination Complexes / chemical synthesis
  • Coordination Complexes / chemistry*
  • Crystallization
  • Crystallography, X-Ray
  • Hydrogen Bonding
  • Models, Chemical*
  • Molecular Conformation
  • Polycyclic Compounds / chemical synthesis
  • Polycyclic Compounds / chemistry*
  • Quantum Theory
  • Spectrometry, Mass, Electrospray Ionization
  • Transition Elements / chemistry*

Substances

  • Alkalies
  • Aza Compounds
  • Coordination Complexes
  • Polycyclic Compounds
  • Transition Elements
  • helicenes