Density Functional Study of a Helical Organic Cation
Keywords:Basis set, Computational chemistry, Density functional theory, Exchange-correlation functional, Helical cation
AbstractWe report on the first stage of our theoretical study of the quino[2,3,4-kl]acridinium,1,13-dimethoxy-5,9-dipropyl-cation. This molecule, involved in the synthesis of novel triazaangulenium dyes of high chemical stability, is a chiral -helicenium. The structure and the IR spectrum of the quino[2,3,4-kl]acridinium,1,13-dimethoxy-5,9-dimethyl-cation derived from theoretical calculations which use various density functional theory methods, are compared with the geometry derived from X-ray diffraction measurements and the experimental IR spectrum. Our study shows that the chosen variant of DFT methods (Becke88 for exchange, P86 for correlation, 3-21G** basis set) reproduces the experimental geometry within 0.004 Å and the IR frequencies within 15 cm?1.
How to Cite
D. Bas, P.-Y. Morgantini, J. Weber, T. A. Wesolowski, Chimia 2003, 57, 173, DOI: 10.2533/000942903777679460.
Copyright (c) 2003 Swiss Chemical Society
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