Analysis of the contribution of the π-acidity of the s-tetrazine ring in the crystal packing of coordination polymers

Abstract

Reaction of manganese(II) with the electron-deficient ligand 3,6-bis(4-pyridyl)-1,2,4,5-tetrazine (pbptz) leads to distinct coordination networks whose topologies are influenced by the nature of the anions used.As anticipated, the linear ditopic ligand pbptz is involved in various types of supramolecular p interactions, i.e. p … p, lone pair … p and C-H … p interactions, which clearly play a role in the formation of the different solid-state architectures obtained, as shown by DFT calculations.

A Combined Theoretical Calculation and Hirshfeld Surface Analysis of Cooperative Non‐covalent Interactions in the Crystal Packing in [Cu(L1)2(EDA)]

“…This complex is associated collectively through hydrogen bonding, C-H···π and π···π interactions, which are also responsible for the strengthening of the molecular assembly [23][24][29][30][31][32][33][34][35][36][37][38] and organize it into supramolecular 2D motif in the ab plane ( Figure 2a). In this hydrogen bonded assembly, two monomeric units are rotated (ca.…”

“…complement the coordination bonding interactions to generate complexes with higher dimensionalities. [29][30][31][32][33][34][35][36][37][38] Rigidity and directionality of most of these intermolecular interactions not only dictates the crystal structure but may influence the molecular assembly and crystal packing. [20][21][22] Various types of instrumental techniques such as DFT calculations have been used to analyze intra/intermolecular and cooperative/non-cooperative interactions.…”

Coordination Polymers Based on Phthalic Acid and Aminopyrazine Ligands: On the Importance of N–H···π Interactions

“…However, the formation of self-assembled large supramolecular aggregates is also governed by supramolecular interactions involving aromatic rings. To this respect, C–H···π [ 9 ], π···stacking [ 10 , 11 , 12 ], cation···π [ 13 ], anion···π [ 14 , 15 , 16 , 17 ], and lone pair···π [ 18 , 19 , 20 ] interactions are prominent binding forces [ 21 ] that have been used successfully used to build solid-state networks [ 22 ]. The proper understanding of these forces is important not only for rationalizing the existing solid state architectures of these compounds but also to be able to design and predict new supramolecular entities based on mono-dimensional coordination polymers.…”

Construction of copper-based coordination polymers with 1D chain, 2D plane and wavy networks: Syntheses, structures, thermal behavior and photoluminescence properties

“…9 Recently, nitrogen-rich ligands, especially, bis(pyridyl) tetrazine ligands, such as 3,6-bis(3-pyridyl)tetrazine (3,3'-bptz) and the isomeric 3,6-bis(4-pyridyl)tetrazine * For correspondence (4,4'-bptz) ligands, have been well used as a coordinative π-acceptor moiety of CPs assemblies. 10,11 However, CPs constructed from bis(pyridyl)tetrazine and metal pseudohalides are relatively scarce. 12 To extend this scope, we focused on constructing new CPs of Cu(I/II) pseudohalides, as well as enriching the coordination chemistry of bis(pyridyl)tetrazine ligands.…”