Intera??es intermoleculares em compostos derivados da diaminometileno tiour?ia.

Programa de P?s-Gradua??o em Ci?ncias ? F?sica de Materiais. Departamento de F?sica, Instituto de Ci?ncias Exatas e Biol?gicas, Universidade Federal de Ouro Preto.O monocristal de 1-(diaminomethylene)thiouron-1-ium 4-hydroxybenzenesulfonate foi crescido usando a t?cnica de crescimento em solu??o. O composto foi caracterizado por espectroscopia FT-IR e difra??o de raios X. As caracter?sticas das bandas ser?o discutidas no presente trabalho. O composto foi cristalizado no grupo de espa?o P21/c do sistema monocl?nico. A conforma??o do c?tion de 1-(diaminomethylene)thiouron-1-ium n?o ? plana mas ligeiramente torcida. Ambos os bra?os do c?tion est?o rotacionados opostamente em um ?ngulo de 8.5(1)o em torno da liga??o C?N que envolvem o ?tomo central de nitrog?nio N1. O arranjo dos componentes de cargas opostas, o c?tion 1-(diaminomethylene)thiouron- 1-ium e o ?nion 4-hydroxybenzenesulfonate no cristal s?o determinados por intera??es i?nicas e liga??es de hidrog?nio formando uma estrutura supramolecular.The single crystals of 1-(diaminomethylene)thiouron-1-ium 4-hydroxybenzenesulfonate were grown using a solution growth technique. The compound was characterised by the FTIR spectroscopy and single-crystal X-ray diffraction. The characteristic bands of the functional and skeletal groups of 1-(diaminomethylene)thiouron-1-ium 4- hydroxybenzenesulfonate are discussed. The compound crystallises in the centrosymmetric P21/c space group of the monoclinic system. The conformation of the 1- (diaminomethylene)thiouron-1-ium cation is not strictly planar, but twisted. Both arms of the cation are oppositely rotated by 8.5(1)o around the C?N bonds involving the central N atom. The arrangement of oppositely charged components, i.e. 1- (diaminomethylene)thiouron-1-ium cations and 4-hydroxybenzenesulfonate anions in the crystal is mainly determined by ionic and hydrogen-bonding interactions forming supramolecular network