Density Functional Study of a Helical Organic Cation
|Published in||Chimia. 2003, vol. 57, no. 4, p. 173-174|
|Abstract||We 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.|
|Keywords||Basis set — Computational chemistry — Density functional theory — Exchange-correlation functional — Helical cation|
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|Research groups||Groupe Wesolowski|
|BAS, Delphine et al. Density Functional Study of a Helical Organic Cation. In: Chimia, 2003, vol. 57, n° 4, p. 173-174. doi: 10.2533/000942903777679460 https://archive-ouverte.unige.ch/unige:3240|