Hirshfeld surface analysis of some new heteroleptic Copper(I) complexes

• Main Authors: Mohd Zubir, Mohamad Zarif, Jamaludin, Nazzatush Shimar, Halim, Siti Nadiah Abdul
• Format: Article
• Published: Elsevier 2019
• Subjects: Q Science (General); QD Chemistry
• Online Access: http://eprints.um.edu.my/23979/; https://doi.org/10.1016/j.molstruc.2019.05.011

Seven new coordination complexes namely, [Cu(T1) (I) (PPh3)2] (CT1), [Cu(T2) (I) (PPh3)2] (CT2), [Cu(T3) (I) (PPh3)2] (CT3), [Cu(T4) (I) (PPh3)2] (CT4), [Cu(T5) (I) (PPh3)2] (CT5), [Cu(T6) (I) (PPh3)2] (CT6) and [Cu(T7) (I) (PPh3)2] (CT7), were synthesized and characterized by using spectroscopic and crystallographic methods. The results from spectroscopic data and crystal structure analysis showed that in all complexes, the acylthiourea ligands coordinated as monodentate S-donor mode. All of the complexes displayed distorted tetrahedral geometry with one iodide anion, two triphenylphosphine ligands and one acylthiourea ligand (N-benzoyl-N′-(substituted phenyl)thiourea bearing different ortho/meta-substituents; R–H, 3-Me, 3-OMe, 3-OH, 3-Cl, 2-Me and 2-OMe, T1-T7 respectively) attached to the Cu(I) central metal atom. The acylthiourea ligands behaved as a monodentate S-donor ligand instead of its common O, S-bidentate nature due to the tetrahedrally favored geometry of the copper(I) metal and the presence of two bulky group of triphenylphosphine ligand as the co-ligand. Interestingly, CT1-CT4 and CT7 crystals are isostructural and crystallized in the monoclinic P21/c crystal system whereas CT5 and CT6 are also isostructurally crystallized in the triclinic P1¯ crystal system. Isostructural structures of these two crystal systems illustrated almost similar crystal packing but with significantly different interactions as determined by Hirshfeld surface analysis which is discussed herein. © 2019