Vibrational spectra of phenyl acridine-9-carboxylates and their 10-methylated cations: A theoretical and experimental study

B Zadykowicz, A Ożóg, K Krzymiński

Index: Zadykowicz; Ozog; Krzyminski Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2010 , vol. 75, # 5 p. 1546 - 1551

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Abstract

Infrared spectra of phenyl acridine-9-carboxylates and their 10-methylated cationic derivatives were recorded and discussed. Experimental data were compared with theoretically predicted transitions at the DFT level of theory (using the B3LYP functional and 6-31G** basis set) for optimized geometries of molecules. Substitution influences the values of the wavenumbers of characteristic stretching and bending modes, ie those ...