title: Experimental and DFT Study on the Compounds [PdCl2L2] (L = 4-methylpyrazole, 4-iodopyrazole).
abstract: Theoretical molecular structures of the complexes [PdCl(2)(HmPz)(2)] (1) and [PdCl(2)(HIPz)(2)] (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(s) symmetry (electronic state 1A') of the complexes agree well with the experimental data.
authors.forename: Carolina V
authors.initials: CV
authors.lastname: Barra
authors.forename: Oswaldo
authors.initials: O
authors.lastname: Treu-Filho
authors.forename: Fillipe V
authors.initials: FV
authors.lastname: Rocha
authors.forename: Thales R
authors.initials: TR
authors.lastname: Moura
authors.forename: Adelino V G
authors.initials: AV
authors.lastname: Netto
authors.forename: Antonio E
authors.initials: AE
authors.lastname: Mauro
authors.forename: José C
authors.initials: JC
authors.lastname: Pinheiro
authors.forename: Rogério T
authors.initials: RT
authors.lastname: Pinheiro
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry*; D000077604:Fomepizole; D008958:Models, Molecular; D008968:Molecular Conformation; D010165:Palladium / Q000737:chemistry*; D011720:Pyrazoles / Q000737:chemistry*; D011789:Quantum Theory; D014732:Vibration
chemical_list: D056831:Coordination Complexes; D011720:Pyrazoles; C010201:4-iodopyrazole; D010165:Palladium; D000077604:Fomepizole