Synthesis of a series of Pd(ii) complexes of the type [Pd(1,10-phen)(SRF)2]: an interesting case of solvatomorphism

In this work, the formation of non-solvated crystalline structure [Pd(1,10-phen)(2,3,5,6-S-C6F4H)(2)] 1 (1,10-phen = 1,10-phenanthroline) and three different crystalline solvatomorphs [Pd(1,10-phen)(2,3,5,6-S-C6F4H)(2)]center dot S (S = C(6)H(6)2, C6H6Cl 3 and C6H6Br 4) is described. In addition, the formation of crystalline solvate [Pd(1,10-phen)(2,3,4,5,6-S-C6F5)(2)]center dot C6H6Br (5) is described for comparison purposes with the former compounds. In this case, we are interested in getting deep into the knowledge of the phenomena of solvatomorphism. Therefore, we performed computational studies to determine the involved energetics features (pi MIDLINE HORIZONTAL ELLIPSIS pi stacking energy phenMIDLINE HORIZONTAL ELLIPSISphen) of structures 1-5 to evaluate their stability associated with this interaction. In addition, graphical 2D plots of Hirshfeld surfaces were used to analyze the interactions involved in the non-solvated tecton and the solvatomorphic and solvate species. According to single-crystal X-ray diffraction results, solvatomorphs 2 and 3 are isostructural; however, 4 is non-isomorphic, despite only the difference of the solvated molecule occluded. In the case of 4 and 5, an increase in the H/F ratio in the tecton leads to the formation of different packing patterns.

Automated summary

This work describes the formation of non-solvated crystalline structure and three different crystalline solvatomorphs. Computational studies and Hirshfeld surface analysis were used to evaluate the stability of these structures. Single-crystal X-ray diffraction results reveal the structural differences among solvatomorphs.