Computed Properties of C6H4N2In 2019 ,《An unusual werner type clathrate of Mn(II) benzoate involving energetically significant weak C-H···C contacts: A combined experimental and theoretical study》 appeared in Journal of Molecular Structure. The author of the article were Nashre-ul-Islam, Swah Mohd.; Dutta, Debajit; Guha, Ankur K.; Bhattacharyya, Manjit K.. The article conveys some information:
A new Werner type manganese(II) clatharate [Mn(Bz)2(H2O)4]•(4-CNpy)•2H2O (1), where Bz = benzoate and 4-CNpy = 4-cyanopyridine, was synthesized at room temperature and characterized by x-ray crystal structure anal., FTIR, electronic spectrum and TGA. The crystal structure of cocrystal hydrate of 1 involves a discrete host monomer with enclathrated water and 4-CNpy mols. Crystallog. studies on the compound 1 reveal that enclathration of guest water mols. in the Mn(II) host units results in a supramol. tetramer in the crystal structure of 1 involving weak C-H···C contacts. The geometry of the supramol. host tetramer with the guest 4-CNpy mols. was fully optimized using the crystallog. coordinates and the computational results suggest that the observed C-H···C interactions are energetically quite significant. Both electrostatics as well as dispersion interactions are the most dominant contributors towards the stabilization of the C-H···C interaction.4-Cyanopyridine(cas: 100-48-1Computed Properties of C6H4N2) was used in this study.
4-Cyanopyridine(cas: 100-48-1) belongs to pyridine. The basicity and metallophilic high donor number of these π-deficient systems has long favored them as ligands in metal catalysis. The last decade saw pyridine assume a stronger role as functional group for directed C–H oxidation/activation.Computed Properties of C6H4N2