A simple synthesis method for growing single crystals of a copper coordination polymer [Cu(C2O4)(4-aminopyridine)2(H2O)]n, and its theoretical and physical properties studies

TL;DR

This paper presents a simple liquid-liquid diffusion method for synthesizing high-quality single crystals of a copper coordination polymer, along with detailed theoretical and physical property analyses including X-ray diffraction, DFT calculations, and magnetic measurements.

Contribution

It introduces a novel, straightforward synthesis technique for large, high-quality copper coordination polymer crystals and provides comprehensive theoretical and experimental property studies.

Findings

Crystals exhibit excellent quality with low R-factors in X-ray analysis.

DFT calculations accurately predict bond lengths and vibrational spectra.

Magnetic susceptibility confirms antiferromagnetic spin-1/2 behavior.

Abstract

This work reports on a novel and simple synthetic route for the growth of metal-organic crystal [Cu(C2O4)(4-aminopyridine)2(H2O)]n of large size using the technique of liquid-liquid diffusion or layer diffusion. Single crystal X-ray diffraction measurements revealed a very good quality of the grown single crystals with a small value 1.101 of goodness of fit R. Rietveld refinement done on powder X-ray diffractogram obtained on few single crystals crushed together revealed a very small value of R as 3.45, indicating very good crystal quality in a batch of crystals. Density functional theory with three different basis sets generated the optimized geometry of a monomeric unit as well as its vibrational spectra. Comparison between experimentally obtained bond lengths, bond angles, IR frequencies etc. suggest (B3LYP/LanL2DZ, B3LYP/6-311++ G(d,p) basis set to describe the properties the best. Magnetic susceptibility measurements confirm the metal-organic crystal [Cu(C2O4)(4-aminopyridine)2(H2O)]n to be a very good representation of a spin 1/2 Heisenberg antiferromagnet.