Frontiers of Inorganic Chemistry and Materials

Chromium tricarbonyl 6 -Complexes of (R)-[6]helicene -A DFT Study

Published on: 2018-07-18

Abstract

Isomeric chromium tricarbonyl η6 -complexes of (R)-[6]helicene have been considered theoretically at the level of DFT ( as B3LYP/6-31G(d,p), B3LYP/LANL2DZ, B3LYP/SBKJC and B3LYP/6-31G(d,p)// B3LYP/SBKJC) in order to investigate some molecular orbital, electronic and thermodynamic properties. The chromium tricarbonyl η6 -complex is formed each time on different ring of (R)-[6]helicene molecule ( on the same side of the molecular surface) to get the isomeric complexes and the effect of complexation on the stability and aromaticity of (R)-[6]helicene has been investigated by means of energy and NICS calculations results. Some geometrical and quantum chemical properties were obtained. Additionally, the calculated vibrational and UV/VIS spectra of the complexes were produced.

Keywords

Hexahelicene, Chromium Tricarbonyl Complexes, DFT Calculations, Nics(0) Calculations