Examinations directed to characterization within the framework of spectroscopic and DFT approach on the structural isomer of the pyridine substituted thiazole
| Autor: | Serpil Eryılmaz, Ender Mısır |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
010405 organic chemistry
Chemistry Chemical shift Organic Chemistry 010402 general chemistry 01 natural sciences 0104 chemical sciences Analytical Chemistry Inorganic Chemistry chemistry.chemical_compound Molecular geometry Structural isomer Physical chemistry Molecular orbital Density functional theory Reactivity (chemistry) Thiazole Spectroscopy Basis set |
| Zdroj: | Journal of Molecular Structure. 1236:130363 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2021.130363 |
| Popis: | In the present paper, we reported the synthesis of two structural isomers of pyridine-substituted thiazole having heterocyclic moieties, characterized by XRD, FT-IR, NMR, UV-Vis and fluorescence techniques. Their molecular geometries and presence of hydrogen bond interactions were determined with single-crystal X-ray diffraction (XRD) analysis. The process steps of analyses performed with the theoretical approach were carried out with density functional theory (DFT), B3LYP functional and 6-311G(d,p) basis set. The parameters of molecular geometry, spectral vibrational modes base on potential energy distribution (PED) and 1H and 13C-NMR chemical shifts for the structures were evaluated comparatively with DFT results. To determine photophysical properties, absorption bands with the time-dependent DFT (TD-DFT) approach and spectral emission bands were examined. Frontier molecular orbitals (FMOs), global and local reactivity descriptors, atomic charge distributions based on Mulliken and Natural Population analysis (MPA and NPA) were utilized to specify the reactivity properties of the structures. Further, nonlinear optical (NLO) properties and some thermodynamic parameters were investigated at the same theoretical level. The results of these analyses show that most of the spectral parameters examined are sensitive to the position of the substituent and the pyridine substitution 4-position to thiazole structure exhibit chemically more reactive a profile than at 2-position. |
| Databáze: | OpenAIRE |
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