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Structural Elucidation, Optical and Magnetic Properties of Tetraphenylborate Salt of 2,5-[1-Methyl-4-[2-(4-hydroxyphenyl)ethenyl)]pyridinium]-butane

Stoyanov S., Koleva B. B., Kolev T., Petkov I., Spiteller M.

Polish Journal of Chemistry

2008

Vol. 82, nr 11

2167-2178

Structure, magnetic and optical properties of tetraphenylborate salt of 2,5-[1-methyl-4-[2-(4-hydroxyphenyl)ethenyl)]pyridinium]-hexane were performed for condensed phase by means of solution and solid-state conventional and linear-polarized IR-spectroscopy of oriented colloids in nematic host, UV-Vis and fluorescence methods, HPLC MS-MS tandem and ESI mass spectrometry, 1H-, 13C- and 1H-1H COSY NMR, TGV and DSC methods. Electronic structure and vibrational analysis were carried out by quantum chemical calculations at two levels of theory second-order Moller-Plesset perturbation theory (MP2) and density functional theory (DFT) using 6-31G* basis set. B3LYP method, which combines Becke's three-parameter non-local exchange functional with the correlation function of Lee, Yang and Parr, was applied.