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First name, Middle name, Last name, Scientific degree, Scientific rank, Current position. Full and brief name of the organization, The organization address.Furer V.L. – doctor of chemical sciences, professor E-mail: This e-mail address is being protected from spambots. You need JavaScript enabled to view it Panteleeva T.A. – candidate of mathematical sciences, associate professor Kazan State University of Architecture and Engineering The organization address: 420043, Russia, Kazan, Zelenaya st., 1
Title of the articleGeometric structure of 1-(4-formylbenzyl)-4,4’-bipyridinium
Abstract.The structural optimization and normal mode analysis were performed for molecule of 1-(4-formylbenzyl)-4,4’-bipyridinium (FBP) on the basis of the density functional theory (DFT). The calculated geometrical parameters and harmonic vibrational frequencies are predicted in a good agreement with the experimental data. IR spectrum of FBP was interpreted by means of potential energy distribution. Conformational analysis of FBP molecule which represents the structural unit of viologen dendrimers based on X-ray data and quantum-chemical calculations by DFT method, revealed high flexibility of molecule relatively three dihedral angles that define the form of molecule. The theoretical dihedral angle between the two pyridine moieties of FBP 31,0? is in good agreement with experimental value 23,3?. The theoretical dihedral angle between the methylene and the pyridine is equal to 92,3? and is higher than the experimental value 53,8?. The calculated dihedral angle between the methylene and the phenyl group 77,4? is in good consent with experiment 62,1?. The optimization of isolated FBP molecule without counter ions does not lead to significant changes of dihedral angles, thus the molecular conformation does not depend from interactions with counter ions.
Keywords.Viologen-phosphorus dendrimers, IR spectra, density functional theory.
For citations:Furer V.L., Panteleeva T.A. Geometric structure of 1-(4-formylbenzyl)-4,4’-bipyridinium // Izvestiya KGASU. 2013. №1(23) P.208-213.

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