Bromido 3,5-dimethylpyrazole-N [hydrotris 3,5-dimethylpyrazolyl borato-3N,N',N'']copper II. Abstract: Within the title copper complex, [CuBr C15H22BN6 C5H8N2 ], the CuII atom is coordinated by one Br atom, 3 N atoms from the hydrotris 3,5-dimethylpyrazolyl borate ligand and one N atom from the 3,5-dimethylpyrazole ligand, forming a distorted trigonal-bipyramidal geometry. The equatorial positions are occupied by the Br atom and the N atoms regarding the hydrotris 3,5-dimethylpyrazolyl borate ligand. 4- 3,5-Dimethyl-1H-pyrazol-4-ylmethyl -3,5-dimethyl-1H-pyrazol-2-ium dihydrogen phosphate: a combined X-ray and DFT study. Abstract: The atom structure regarding the title salt, C11H17N4+H2PO4-, was determined from single-crystal X-ray analysis and compared with the structure calculated by density functional theory DFT at the BLYP level.
The crystal packing within the title compound is stabilized primarily by intermolecular N-HO, O-HN and O-HO hydrogen bonds and - stacking interactions, and thus a three-dimensional supramolecular honeycomb network consisting of R42 10, R44 14 and R44 24 ring motifs is established. The HOMO-LUMO life gap 1. 338 eV; HOMO is the highest occupied molecular orbital and LUMO is the lowest unoccupied molecular orbital indicates an above chemical reactivity for the title compound. Formula: C11H17N4+H2PO4-. Bromido 3,5-dimethylpyrazole-N [hydrotris 3,5-dimethylpyrazolyl borato-3N,N',N'']copper II X.
Xing Abstract: Within the title copper complex, [CuBr C15H22BN6 C5H8N2 ], the CuII atom is coordinated by one Br atom, 3 N atoms from the hydrotris 3,5-dimethylpyrazolyl borate ligand and one N atom from the 3,5-dimethylpyrazole ligand, forming a distorted trigonal-bipyramidal geometry.
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