Molecular structures and vibrational frequencies for [PdX2(tdmPz)] (X = Cl−, SCN−): A DFT study

Autor:	Antonio Eduardo Mauro, Fillipe V. Rocha, Rogério Toshiaki Kondo, José Ciríaco Pinheiro, O. Treu-Filho, Vegner Hizau dos Santos Utuni, Adelino Vieira de Godoy Netto
Rok vydání:	2009
Předmět:	Chemistry Organic Chemistry chemistry.chemical_element Infrared spectroscopy Square (algebra) Analytical Chemistry Inorganic Chemistry Crystallography Planar Elemental analysis Computational chemistry Molecular orbital HOMO/LUMO Spectroscopy Palladium
Zdroj:	Journal of Molecular Structure. 921:239-243
ISSN:	0022-2860
DOI:	10.1016/j.molstruc.2008.12.066
Popis:	Theoretical molecular structures of the complexes [PdCl 2 (tdmPz)] ( 1 ) and [Pd(SCN) 2 (tdmPz)] ( 2 ) (tdmPz = 1-thiocarbamoyl-3,5-dimethylpyrazole) were investigated using B3LYP/DFT method. The new complexes were prepared and characterized by elemental analysis and IR spectroscopy. The calculated bond distances and angles indicated a square planar coordination polyhedron around the palladium center for ( 1 ) whereas complex ( 2 ) exhibited a slightly distortion in its square planar coordination environment. The theoretical infrared spectra of C 1 symmetry (electronic state 1 A) of the compounds are in agreement with the experimental data. The molecular orbital description HOMO and LUMO for compounds (1) and (2) were also described in this work.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e234a446226d43af31f38b0dff611ebf https://doi.org/10.1016/j.molstruc.2008.12.066 Zobrazit plný text záznamu Full Text from ScienceDirect