Fabrication of a new 2D Co(II)-organic framework tuned by semi-flexible dicarboxylate and 1,4-bis(4-pyridinylmethyl)piperazine ligands: Topology, DFT/UB3LYP calculations, Hirshfeld surface analysis and magnetic studies

A new 2D-coordination polymer, {[Co-3(L-2)(2)(HL-)(2)(bPmP)](H2O)(2)}n (CP1) was synthesized by using a dicarboxylate ligand, H2L (5-benzylamino-isophthalic acid) and a nitrogen donor ligand 1,4-bis(4-pyridinylmethyl)piperazine (bpmp) with Co(NO3)(2)center dot 6H(2)O under hydrothermal conditions via careful tuning the basicity of reaction conditions. Single crystal X-ray studies revealed that CP1 exist as a linear trinuclear cobalt cluster. DFT/UB3LYP/6-31G(d,p) calculations have been performed to study the ground state molecular geometry, IR spectrum, magnetic behavior by electron spin densities distribution as well as to explore various structure based molecular properties. The topological analysis of CP1 results an underlying sql net with a point symbol of {4(4).6(2)}.Variable temperature magnetic susceptibility measurements of CP1 were carried out over the temperature range 2-300 K which indicates the existence of paramagnetic behavior. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

A new 2D coordination polymer CP1 was synthesized under hydrothermal conditions by carefully tuning the basicity of the reaction, featuring a linear trinuclear cobalt cluster and exhibiting paramagnetic behavior. DFT calculations were conducted to study various molecular properties of CP1.