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A Simple Synthesis Method for Growing Single Crystals of a Copper Coordination Polymer [Cu(C 2 O 4 )(4‐aminopyridine) 2 (H 2 O)] n , and its Theoretical and Physical Properties Studies
Author(s) -
Mathew George,
Francis Sebastian,
Rajak Neeraj Kumar,
Praveen Sarojini Gopinathan,
Tomy Chakkalakal Vardunny,
JaiswalNagar Deepshikha
Publication year - 2021
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.202000124
Subject(s) - crystallography , 2 aminopyridine , crystal (programming language) , bond length , antiferromagnetism , single crystal , rietveld refinement , chemistry , copper , diffusion , analytical chemistry (journal) , crystal structure , materials science , condensed matter physics , thermodynamics , physics , organic chemistry , computer science , programming language , chromatography , medicinal chemistry
This work reports on a novel and simple synthetic route for the growth of metal–organic crystal [Cu(C 2 O 4 )(4‐aminopyridine) 2 (H 2 O)] 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. suggests (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(C 2 O 4 )(4‐aminopyridine) 2 (H 2 O)] n to be a very good representation of a spin 1/2 Heisenberg antiferromagnet.