X-ray structures, solid state periodic DFT modeling and vibrational study of alkylenediammonium hexachlorostannates compounds NH3(CH2)nNH3SnCl6 (n = 3, 4, 5)

Add time:08/05/2019    Source:sciencedirect.com

Combined experimental (X-ray, IR and Raman) and theoretical (periodic DFT/PAW-PW91) studies have been performed for thorough understanding of the structure, hydrogen bonding and vibrational properties for three alkylenediammonium hexachlorostannates with the general formula: [NH3(CH2)nNH3]SnCl6 (n = 3, 4, 5). X-ray diffraction analysis indicated two structural systems: orthorhombic when n is odd (n = 3, 5), with space group Pnma (Z = 4) for [NH3(CH2)3NH3]SnCl6 and Pbca (Z = 8) for [NH3(CH2)5NH3]SnCl6 and monoclinic when n is even with space group C2/m (Z = 2) for [NH3(CH2)4NH3]SnCl6. The V/Z ratio variation (cell volume/number of motif per cell) as a function of the CH2 groups' number (n = 2–5) in H3N(CH2)nNH3SnCl6 compounds were discussed. Periodic DFT modeling was applied to specify: 1) the (C)C(-C) atom (observed experimentally in two general positions with an occupation of 50%), and 2) the hydrogen atoms in [NH3(CH2)3NH3]SnCl6 and [NH3(CH2)4NH3]SnCl6. The measured Infrared and Raman spectra of all the three compounds were interpreted by vibrational frequency calculations of solid state models and factor-group analysis. The CN bond lengths as well as the υ(CN) and υ1(υsSn-Cl) stretching modes were used for estimation of the relative hydrogen bonding strength in the studied series of alkylenediammonium hexachlorostannate. The strongest hydrogen bonding and packing effect were predicted for [NH3(CH2)3NH3]SnCl6 and they become weaker with increase of the CH2 group number (n).

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