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Title: Spectroscopic, structure and DFT studies of palladium(II) complexes with pyridine-type ligands
Authors: Małecki, Jan Grzegorz
Maroń, A.
Keywords: Palladium; Natural Bond Orbital; PdCl2; Frontier Orbital; Mulliken Population Analysis
Issue Date: 2011
Citation: Transition Metal Chemistry, Vol. 36 (2011), s. 297-305
Abstract: Five palladium(II) complexes with pyridine derivative ligands have been synthesized. The molecular structures of the complexes were determined by X-ray crystallography, and their spectroscopic properties were studied. Based on the crystal structures, computational investigations were carried out in order to determine the electronic structures of the complexes. The electronic spectra were calculated with the use of time-dependent DFT methods, and the electronic spectra of the transitions were correlated with the molecular orbitals of the complexes. The emission properties of the complexes have been examined.
DOI: 10.1007/s11243-011-9469-z
ISSN: 0340-4285
Appears in Collections:Artykuły (WNŚiT)

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