Frontiers of Inorganic Chemistry and Materials

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

*Dr. Lemi Türker
Department Of Chemistry, Middle East Technical University, Ankara, Turkey

*Corresponding Author:
Dr. Lemi Türker
Department Of Chemistry, Middle East Technical University, Ankara, Turkey
Email:lturker@metu.edu.tr

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

Introduction

Helicenes are screw-shaped chiral molecules consisting of ortho-fused aromatic rings [1,2]. A striking physical property of helicenes is their optical activity to rotate plane-polarized light with an extraordinarily high specific rotation [3]. The property of super chirality enables helicenes to be used in many applications such as photo-optical switches [4] and enantioselective fluorescence detectors [5]. Hexahelicene ([6]helicene) was the first example of the helicene family that was synthesized and then optically resolved [6].