Dissertação
Análise das ligações de hidrogênio em sais complexos e polímeros de coordenação do íon ditionato
Fecha
2013-08-12Registro en:
DUARTE, Rafael. Hydrogen boning analysis of complex salts and coordination polymers containing the dithionate ion. 2013. 90 f. Dissertação (Mestrado em Química) - Universidade Federal de Santa Maria, Santa Maria, 2013.
Autor
Duarte, Rafael
Institución
Resumen
In this work six aqua complexes of the transition metals Fe2+, Co2+, Ni2+, Cu2+, Zn2+ and Cd2+
containing the dithionate ion were synthesized and characterized through metathesis reactions
in aqueous solution between BaS2O6·2H2O and the sulfate of the metal. Single crystals
suitable for X-ray diffraction were obtained from the filtrates of the reactions and the
structures of four complex salts, hexaaquairon(2+) dithionate hydrate, [Fe(H2O)6](S2O6)·H2O
1, hexaaquacobalt(2+) dithionate, [Co(H2O)6](S2O6) 2, hexaaquanickel(2+) dithionate,
[Ni(H2O)6](S2O6) 3 and hexaaquazinc(2+) dithionate [Zn(H2O)6](S2O6) 5, and of two
coordination polymers, catena-poli-[trans-tetraaquacopper-μ-dithionato-κ2O,O ]
([Cu(H2O)4(S2O6)]) 4 and catena-poli-[trans-tetraaquacadmium-μ-dithionato-κ2O,O ]
([Cd(H2O)4(S2O6)]) 6, all in triclinic system, space group P1 ‾ . The products were characterized
by infrared spectroscopic, thermogravimetric, single crystal X-ray diffraction and powder Xray
diffraction analyses. The Hirshfeld surface and the electron density were mapped with a
cutoff 0.002 e− au−3 and basis 6-31G** for 1 to 5 and basis 3-21G* to 6, both basis in the
Hartree-Fock method, revealing 79% and 75% of the contacts O···H, 19% and 11% of
contacts H···H and 2% and 9% of the contacts O···O, for salts and complex coordination
polymers, respectively. With the Hirshfeld surface, it was also possible to determine the
volume of the molecules, determining the distorted cubic packing, according to the rules of
Pauling.