Product Details of 14389-12-9. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: 5-(4-Pyridyl)-1H-tetrazole, is researched, Molecular C6H5N5, CAS is 14389-12-9, about A solid-state density functional theory investigation of the effect of metal substitution (Metal = Mn, Cd, Co) on the terahertz spectra of isomorphous molecular metal 5-(4-pyridyl)tetrazolato complexes. Author is Pellizzeri, Steven; Witko, Ewelina M.; Korter, Timothy M.; Zubieta, Jon.
The crystal structure and exptl. terahertz spectroscopy of an isomorphous series [Mn(C6H4N5)2(H2O)4]·2H2O (Mn-4PT), [Co(C6H4N5)2(H2O)4]·2H2O (Co-4PT), and [Cd(C6H4N5)2(H2O)4]·2H2O (Cd-4PT) were compared using solid-state d. functional theory (DFT) simulations. The effect of the central metal atom was studied to determine the influence on the low energy lattice and mol. vibrations exhibited at 10-100 cm-1, known as the terahertz (THz) region. Using solid-state DFT the normal modes of these THz vibrations were determined and the mass and size of the metal center has a large effect in this region. Each complex exhibited common vibrational modes involving whole ligand motion around the central metal atom. These vibrations shift to lower frequencies with a drastic mass increase; however, this trend is reversed with the smaller mass change between the Mn and Co due to the stronger Co-N bond compared to the Mn-N bond.
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Reference:
Chiral nitrogen ligands in late transition metal-catalysed asymmetric synthesis—I. Addressing the problem of ligand lability in rhodium-catalysed hydrosilations,
Nitrogen-Containing Ligands for Asymmetric Homogeneous and Heterogeneous Catalysis