《Oxalato bridged coordination polymer of manganese(III) involving unconventional O···π-hole(nitrile) and antiparallel nitrile···nitrile contacts: antiproliferative evaluation and theoretical studies》 was written by Dutta, Debajit; Sharma, Pranay; Frontera, Antonio; Gogoi, Anshuman; Verma, Akalesh K.; Dutta, Diksha; Sarma, Bipul; Bhattacharyya, Manjit K.. Product Details of 100-48-1 And the article was included in New Journal of Chemistry in 2020. The article conveys some information:
A new oxalato bridged polymeric Mn(III) coordination compound, {[Mn2(η2-C2O4)(H2O)2Cl4]2(4-CNpy)}n (1) (C2O4 = oxalate, 4-CNpy = 4-cyanopyridine), was synthesized and characterized using elemental anal., and spectroscopic (IR, electronic, XPS) and single crystal X-ray diffraction techniques. Electronic and XPS analyses of the compound justify the presence of a Mn(III) center that is charge compensated by the two chlorido ligands and the oxygen atom of the bridged oxalate. 4-CNpy mols. in the lattice form unconventional H-bonded supramol. dimers in the solid state assisted by antiparallel CN···CN dipole···dipole interactions, which was confirmed using QTAIM and NCI plot anal. and supported by MEP surface anal. Remarkably, this dimer concurrently establishes a weak anion-π interaction with the coordinated chlorido ligand. Unexpectedly, QTAIM anal. reveals the existence of an interesting O···π-hole (nitrile) contact involving the coordinated water mol. and the nitrile moiety that also contributes to the stabilization of the dimer in the crystal structure. To the best of our knowledge, the existence of such π-hole interaction involving nitrile derivatives was not reported before. Compound 1 was further screened for anticancer activity in the malignant Dalton’s lymphoma (DL) cell line and the results were confirmed by mol. docking and pharmacophore features. The authors’ findings indicated that the cytotoxicity of compound 1 is initially increased in a dose dependent manner (0.01-1μM) and then decreased (5-10μM), which is also affected by the reactive oxygen species (ROS) in the cells. Very low cytotoxicity (5-14%) was observed in the case of healthy cells (PBMC) for similar exptl. conditions. In the experiment, the researchers used 4-Cyanopyridine(cas: 100-48-1Product Details of 100-48-1)
4-Cyanopyridine(cas: 100-48-1) belongs to pyridine. Pyridine is a relatively complex molecule and exhibits a number of different bands in IR spectra. Among others, the bands characterizing the ν8a and ν19b modes have been found to be sensitive to the coordination or protonation of the molecule. Note that the band that is diagnostic for the PyH+ ion at about 1545 cm− 1 (ν19b mode) does not overlap with any of the other bands.Product Details of 100-48-1