Category: piperazines. 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: Potassiumtris(1-pyrazolyl)borohydride, is researched, Molecular C9H10BKN6, CAS is 18583-60-3, about Paramagnetic Pyrazolylborate Complexes Tp2M and Tp*2M: 1H, 13C, 11B, and 14N NMR Spectra and First-Principles Studies of Chemical Shifts. Author is Pyykkonen, Ari; Feher, Robert; Kohler, Frank H.; Vaara, Juha.
The paramagnetic pyrazolylborates Tp2M and Tp*2M (M = Cu, Ni, Co, Fe, Mn, Cr, V) as well as [Tp2M]+ and [Tp*2M]+ (M = Fe, Cr, V) were synthesized and their NMR spectra recorded. The 1H signal shift ranges vary from ~30 ppm (Cu(II) and V(III)) to ~220 ppm (Co(II)), and the 13C signal shift ranges from ~180 ppm (Fe(III)) to ~1150 ppm (Cr(II)). The 11B and 14N shifts are ~360 and ~730 ppm, resp. Both neg. and pos. shifts were observed for all nuclei. The narrow NMR signals of the Co(II), Fe(II), Fe(III), and V(III) derivatives provide resolved 13C,1H couplings. All chem. shifts were calculated from 1st-principles on a modern version of Kurland-McGarvey theory which includes optimized structures, zero-field splitting, and g tensors, as well as signal shift contributions. Temperature dependence in the Fe(II) spin-crossover complex results from the equilibrium of the ground singlet and the excited quintet. The authors illustrate both the assignment and anal. capabilities, as well as the shortcomings of the current computational methodol. The large 1H, 13C, 11B, and 14N NMR signal shifts of paramagnetic complexes with popular Tp ligands are reproduced by 1st-principles calculations This supports the signal assignment and thus efficient characterization of the compounds Hints to the best-suited central-metal ions and NMR nuclei as well as information on underlying g factors, zero-field splittings, and structures are provided. The spin crossover of Tp2Fe is analyzed.
From this literature《Paramagnetic Pyrazolylborate Complexes Tp2M and Tp*2M: 1H, 13C, 11B, and 14N NMR Spectra and First-Principles Studies of Chemical Shifts》,we know some information about this compound(18583-60-3)Category: piperazines, but this is not all information, there are many literatures related to this compound(18583-60-3).
Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics