Structural characterization of a hybrid terpyridine–pyrazine ligand and its one‐dimensional ZnII coordination polymer: a computational approach to conventional and nonconventional intermolecular interactions. Issue 9 (20th August 2019)

• Record Type: Journal Article
• Authors: Granifo, Juan; Gaviño, Rubén; Suárez, Sebastián; Baggio, Ricardo
• Is Part Of: Acta crystallographica. Volume 75:Issue 9(2019)
• Page Start: 1299
• Page End: 1309
• Publication Date: 2019-08-20
• Subjects: Hirshfeld surface -- enrichment ratio -- energy framework -- interaction strength hierarchy -- computational chemistry -- terpyridine‐pyrazine -- crystal structure -- one‐dimensional coordination polymer; Crystallography -- Periodicals; Crystals -- Periodicals; 548.3
• DOI: 10.1107/S2053229619011161
• Languages: English
• ISSNs: 2053-2296

Abstract

Abstract : The structures of a new hybrid terpyridine–pyrazine ligand, 4′‐[4‐(pyrazin‐2‐yl)phenyl]‐4, 2′:6′, 4′′‐terpyridine ( L 2), and its one‐dimensional coordination polymer, [Zn(acac)2 ( L 2)] n (acac is acetylacetonate), are reported. A complete picture of the intermolecular interaction landscape revealed some subtle details, for example, that some weak (at first sight negligible) C—H…N interactions in the structure of free L 2 play a relevant role in the crystal stabilization. Abstract : The structures of a new hybrid terpyridine–pyrazine ligand, namely 4′‐[4‐(pyrazin‐2‐yl)phenyl]‐4, 2′:6′, 4′′‐terpyridine ( L 2), C25 H17 N5, and its one‐dimensional coordination polymer catena ‐poly[[bis(acetylacetonato‐κ 2 O, O ′)zinc]‐μ‐4′‐[4‐(pyrazin‐2‐yl‐κ N 4 )phenyl]‐4, 2′:6′, 4′′‐terpyridine‐κ N 1 ], [Zn(C5 H7 O2 )2 (C25 H17 N5 )] n or [Zn(acac)2 ( L 2)] n (Hacac is acetylacetone), are reported. Packing interactions in both crystal structures are analyzed using Hirshfeld surface and enrichment ratio techniques. For the simpler structure of the monomeric ligand, further studies on the interaction hierarchy using the energy framework approach were made. The result was a complete picture of the intermolecular interaction landscape, which revealed some subtle details, for example, that some weak (at first sight negligible) C—H…N interactions in the structure of free L 2 play a relevant role in the crystal stabilization.