Experimental study on the structure and vibrational, thermal and dielectric properties of bis(2-methylanilinium) selenate accomplished with DFT calculation

The present paper undertakes the study of a new hybrid compound [2-CH3C6H4NH3](2)SeO4 characterized by the X-ray diffraction, IR, DFT calculation, TG-DTA, DSC and electrical conductivity. This new organic-inorganic hybrid compound crystallizes in the monoclinic system with P2(1)/c space group and the following parameters a = 14.821 (5) angstrom; b = 16.245 (5) angstrom; c = 6.713 (5) A; beta = 102.844 (5)degrees, Z = 4 and V=1575.8 (14) angstrom(3). The atomic arrangement can be described as isolated tetrahedral SeO42- connected with the organic groups by means of N-H center dot center dot center dot O hydrogen bonds to form infinite sinusoidal chains in the c-direction. BHHLYP/6-311g** method was used to determine the harmonic frequencies for two optimized cluster structures. The calculated modes were animated using the Molden graphical package to give tentative assignments of the observed IR spectra. Thermal analysis of the title compound does not indicate the occurrence of a phase transition in the temperature range of 300-650 K. Dielectric study of this compound has been measured, in order to determine the conductivity. The conductivity relaxation parameters associated with some H+ conduction have been determined from an analysis of the M ''/M '' max spectrum measured in a wide temperature range. (C) 2014 Elsevier B.V. All rights reserved.