Quantum-chemical modeling, spectroscopic (FT-IR, excited states, UV/Vis, polarization, and Dichroism) studies of two new benzo[d]oxazole derivatives
| Autor: | Radwan Alnajjar, Zanna Ihnatovich, Liudmila Filippovich, Siyamak Shahab, Marina Drachilovskaya, Aleksandra Strogova, Mikhail Atroshko, Masoome Sheikhi, Konstantin Laznev |
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| Rok vydání: | 2020 |
| Předmět: |
010405 organic chemistry
Chemistry Organic Chemistry 010402 general chemistry 01 natural sciences 0104 chemical sciences Analytical Chemistry Inorganic Chemistry UV-VIS Spectrum Ultraviolet visible spectroscopy Excited state Physical chemistry Molecule Density functional theory Molecular orbital HOMO/LUMO Spectroscopy Natural bond orbital |
| Zdroj: | Journal of Molecular Structure. 1202:127352 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2019.127352 |
| Popis: | In the given research, the molecular structures of the two new benzo[d]oxazole derivatives including H-1 and H-2: have been studied with the use of density functional theory (DFT/B3LYP and M062X) in dimethylformamide (DMF) for the first time. The electronic spectra of the new compounds in a DMF solvent were carried out by temporally dependent density functional theory (TD-DFT) method. The computed absorption spectral data of the title compounds are in good agreement with the experimental data, thus allowing an assignment of the UV/Vis spectra. The equilibrium geometry, the HOMO and LUMO molecular orbitals, excitation energies, oscillator strengths and Natural Bond Orbital (NBO) analysis for the two new molecules have also been calculated and presented. Based on polyvinyl alcohol (PVA) and synthesized molecules polarizers for UV/Vis region of the spectrum have been developed. |
| Databáze: | OpenAIRE |
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