کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5160425 | 1501680 | 2017 | 29 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Synthesis, characterization, spectral, thermal analysis and computational studies of thiamine complexes
ترجمه فارسی عنوان
سنتز، خصوصیات، طیفی، تحلیل حرارتی و مطالعات محاسباتی مجتمع های تیامین
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کلمات کلیدی
تیامین، سنتز، مجتمع ها، طیفی تجزیه و تحلیل حرارتی، محاسباتی، تجزیه و تحلیل همبستگی،
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
چکیده انگلیسی
Thiamine metal complexes were synthesized and characterized by elemental analysis, IR, electronic spectra, magnetic susceptibility, ESR spectra of Cu(II) complex and EDX for structural investigation of the complexes to know their geometries and mode of bonding. All the manganese, iron, copper, zinc, tungsten and mercury complexes are with octahedral geometry, while cobalt and nickel complexes are with tetrahedral geometry. The selenium and palladium complexes are with square planner geometry, while vanadium complex with stoichiometry (2:1) is with square pyramidal geometry. The thermal properties of the complexes were examined. The kinetic thermodynamic parameters were estimated from the TGA and DTA curves. Molecular modeling of the ligand and its complexes was performed using PC computer to give extra spot lights on the bonding properties of these compounds. Some theoretical studies were carried out to obtain the charges, bond lengths, bond angles and dihedral angles, energies of highest occupied molecular orbital (EHOMO), energies of lowest unoccupied molecular orbital (ELUMO), the separation energy (ÎE), chemical potential, electronegativity, hardness, softness, ionization potential and electron affinity of the studied ligand and its complexes. Correlation analysis was done to explore the relationships between some different parameters of the studied complexes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1137, 5 June 2017, Pages 634-648
Journal: Journal of Molecular Structure - Volume 1137, 5 June 2017, Pages 634-648
نویسندگان
Mamdouh S. Masoud, Doaa A. Ghareeb, Shahenda Sh. Ahmed,