Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1229, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2020.129616
Keywords
Coordination polymer; X-ray structural studies; Carboxylic acids; Thermogravimetric analysis (TGA); Topological analysis; DET/UB3LYP
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Funding
- Department of Applied Chemistry, Faculty of Engineering and Technology, Aligarh Muslim University, UP, India (UGC)
- King Saud University, Riyadh, Saudi Arabia [RSP-2020/288]
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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.
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.
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