کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1410350 1501867 2009 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular structures and vibrational frequencies for [PdX2(tdmPz)] (X = Cl−, SCN−): A DFT study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Molecular structures and vibrational frequencies for [PdX2(tdmPz)] (X = Cl−, SCN−): A DFT study
چکیده انگلیسی
Theoretical molecular structures of the complexes [PdCl2(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 C1 symmetry (electronic state 1A) 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 921, Issues 1–3, 17 March 2009, Pages 239-243
نویسندگان
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