Abstract
In this work, the complete structural and vibrational analysis of the bis[4-(3,3-dimethylbut-1-ynyl)-pyrazol-1-yl]methane ligand (L1) and [(L1)PdCl2] complex were carried out by density functional theory (DFT/B3LYP and WB97XD) methods with DGDZVP basis set. Then X-ray crystallography were used to examine the structure of [(L1)PdCl2]. The 1H and 13C NMR spectra were computed by using the gauge-invariant atomic orbital (GIAO) method, showing a good agreement with the experimental ones. The calculated vibrational frequencies and chemical shift values were compared with experimental FT-IR and NMR values. The last one UV–vis absorption spectra were analyzed in the presence of three solvent (H2O, CCl4 and C6H5Cl), saved in the range of 200–400 nm. The hyper-conjugative interaction energy and electron densities of donor and acceptor bonds were calculated using natural bond orbital (NBO) analysis. In addition, frontier molecular orbitals analysis, Non-Linear optical (NLO) activity, electro negativity, ionization energy, global hardness, global softness, and the energy gap between the highest occupied molecular orbital (HOMO) to the Lowest unoccupied molecular orbital (LUMO) were calculated.
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