Abstract
The electronic spectra of three neodymium acylpyrazolone complexes with the compositions [Nd(DMBPMP)3(H2O)(EtOH)] (Nd1), [Nd(DMMCPMP)3(H2O)(EtOH)] (Nd2), and [Nd(DMBPTMP)3(H2O)(EtOH)] (Nd3) have been analyzed. Utilizing ESI-mass, FT-IR, thermogravimetric, and single crystal X-ray diffraction methods, the structure of the DMBPTMP ligand and all three complexes were investigated. According to the single crystal analysis of Nd2, the complex is mononuclear and eight-coordinate (NdO8) with a distorted square antiprismatic geometry. A powder XRD pattern confirmed a similar structural arrangement of the other two complexes. The transition 4G5/2 ← 4I9/2, which is close to the centre of the visible spectrum (∼17,500 cm−1), exhibits hypersensitivity, which stands out in stark contrast to the behaviour of many other typically weak and reliably unchanging, typical 4f-4f transitions. Through a comparative analysis of calculated oscillator strength, Judd-Ofelt parameters, and covalency parameters in various solvents, hypersensitivity, symmetry characteristics, and covalency have been thoroughly investigated. The promotion of 4f-4f electric-dipole intensity has been found to be particularly successful with DMF, DMSO, pyridine and ethanol. Utilizing Judd-Ofelt parameter Ω4 values and Hirshfeld analysis, long-range secondary π⋯π stacking or H-bonding interactions were investigated. Using solid-state emission spectra, intensity of emission spectra and antenna effect energy diagram was examined.
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