Experimental and DFT Study on the Compounds [PdCl<inf>2</inf>L<inf>2</inf>] (L = 4-methylpyrazole, 4-iodopyrazole)
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Theoretical molecular structures of the complexes [PdCl<inf>2</inf>(HmPz)<inf>2</inf>] (1) and [PdCl<inf>2</inf>(HIPz)<inf>2</inf>](2) (HmPz = 4-methylpyrazole; HIPz = 4-iodopyrazole) were studied using B3LYP/DFT method. The new complex 2 and the complex 1 were synthesized and characterized by elemental analysis and IR spectroscopy. The calculated bond distances and angles showed that both compounds exhibited a slightly distorted square planar coordination environment around the palladium center. The theoretical IR spectra of C<inf>s</inf> symmetry (electronic state 1A') of the complexes agree well with the experimental data.
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DFT calculation, Infrared Spectroscopy, Palladium(II) complexes, Pyrazoles
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Inglês
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Acta Chimica Slovenica, v. 62, n. 3, p. 662-671, 2015.
