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
George Mathew
School of Physics, IISER Thiruvananthapuram, Thiruvananthapuram, 695551 India
Search for more papers by this authorSebastian Francis
School of Chemistry, IISER Thiruvananthapuram, Thiruvananthapuram, 695551 India
Search for more papers by this authorNeeraj Kumar Rajak
School of Physics, IISER Thiruvananthapuram, Thiruvananthapuram, 695551 India
Search for more papers by this authorSarojini Gopinathan Praveen
School of Physics, IISER Thiruvananthapuram, Thiruvananthapuram, 695551 India
Search for more papers by this authorChakkalakal Vardunny Tomy
Department of Physics, IIT Bombay, Mumbai, 400076 India
Search for more papers by this authorCorresponding Author
Deepshikha Jaiswal-Nagar
School of Physics, IISER Thiruvananthapuram, Thiruvananthapuram, 695551 India
E-mail: deepshikha@iisertvm.ac.in
Search for more papers by this authorGeorge Mathew
School of Physics, IISER Thiruvananthapuram, Thiruvananthapuram, 695551 India
Search for more papers by this authorSebastian Francis
School of Chemistry, IISER Thiruvananthapuram, Thiruvananthapuram, 695551 India
Search for more papers by this authorNeeraj Kumar Rajak
School of Physics, IISER Thiruvananthapuram, Thiruvananthapuram, 695551 India
Search for more papers by this authorSarojini Gopinathan Praveen
School of Physics, IISER Thiruvananthapuram, Thiruvananthapuram, 695551 India
Search for more papers by this authorChakkalakal Vardunny Tomy
Department of Physics, IIT Bombay, Mumbai, 400076 India
Search for more papers by this authorCorresponding Author
Deepshikha Jaiswal-Nagar
School of Physics, IISER Thiruvananthapuram, Thiruvananthapuram, 695551 India
E-mail: deepshikha@iisertvm.ac.in
Search for more papers by this authorAbstract
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. 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(C2O4)(4-aminopyridine)2(H2O)]n to be a very good representation of a spin 1/2 Heisenberg antiferromagnet.
Conflict of Interest
The authors declare no conflict of interest.
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