Molecular complexes between pi-excedent heterocycles (indoles and carbazole) and pi-deficient polynitrobenzenes

Magn Reson Chem. 2009 Nov;47(11):917-24. doi: 10.1002/mrc.2483.

Abstract

Five charge-transfer complexes 1-5 derived from indoles (including a carbazole) and halogenopolynitrobenzenes (ClDNB, FDNB, ClTNB) as well as their individual components have been studied in the solid state by (13)C CPMAS NMR. The stacking effects on the (13)C chemical shifts have been rationalized by means of M05-2X functional and GIAO/B3LYP/6-311 ++G(d,p) calculations. The results, although only semiquantitative, are very promising for studying such structures.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • Carbazoles / chemistry*
  • Heterocyclic Compounds / chemistry
  • Indoles / chemistry*
  • Magnetic Resonance Spectroscopy / methods*
  • Nitrobenzenes / chemistry*

Substances

  • Carbazoles
  • Heterocyclic Compounds
  • Indoles
  • Nitrobenzenes
  • carbazole