1. Two exodentate conformations, spectroscopic properties, and Hirshfeld surface analysis of new macrocyclic compounds with tetrabromide and tetraperchlorate
- Author
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Jong-Ha Choi, Dohyun Moon, and Jonghyoun Jeon
- Subjects
010405 organic chemistry ,Hydrogen bond ,Organic Chemistry ,010402 general chemistry ,01 natural sciences ,0104 chemical sciences ,Analytical Chemistry ,Inorganic Chemistry ,Crystal ,Perchlorate ,chemistry.chemical_compound ,Crystallography ,chemistry ,Bromide ,Molecule ,Spectroscopy - Abstract
Two novel macrocyclic compounds, [H4L]Br4·4H2O (1) and [H4L](ClO4)4·2H2O (2) [L = C22H44N4 = 3,14‑diethyl-2,6,13,17-tetraazatricyclo(16.4.0.07,12)docosane], were synthesized and characterized by elemental analysis, single-crystal X-ray diffraction, and spectroscopic methods. The asymmetric unit of 1 contains one half of the [H4L]4+ tetracation, two bromide anions, and two water molecules, while the asymmetric unit of 2 comprises one half of the [H4L]4+ tetracation, two perchlorate anions, and only one water molecule. The [H4L]4+cation of 1 adopts an exodentate [3,4,3,4]-D conformation, while the [H4L]4+cation of 2 adopts an exodentate [3,4,3,4]-A conformation. In the crystals of 1 and 2, the macrocyclic tetracations, water molecules, and bromide and perchlorate anions are held together by N–H⋯O, O—H⋯Br, N–H⋯Br, O–H⋯O and C–H⋯O hydrogen bonds, thus forming a three-dimensional structure. Hirshfeld surface analysis and 2D fingerprint plots reveal that the crystal packing in 1 and 2 is dominated by the H⋯H, Br⋯H/H⋯Br, and O⋯H/O⋯H contacts.
- Published
- 2021