Quantum-chemical modeling, spectroscopic (FT-IR, excited states, UV/Vis, polarization, and Dichroism) studies of two new benzodoxazole derivatives

Publication date: 15 February 2020Source: Journal of Molecular Structure, Volume 1202Author(s): Siyamak Shahab, Masoome Sheikhi, Liudmila Filippovich, Radwan Alnajjar, Zanna Ihnatovich, Konstantin Laznev, Aleksandra Strogova, Mikhail Atroshko, Marina DrachilovskayaAbstractIn 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.Graphical abstract
Source: Journal of Molecular Structure - Category: Molecular Biology Source Type: research

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Source: Psychiatr News - Category: Psychiatry Tags: ajp in advance cannabis cannabis use disorder Deborah Hasin National Epidemiologic Survey on Alcohol and Related Conditions pain Source Type: research
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Source: Food Packaging and Shelf Life - Category: Food Science Source Type: research
Conditions:   Plaque Psoriasis;   Non-alcoholic Fatty Liver Disease Interventions:   Biological: Investigational Arm - secukinumab;   Biological: Control Arm - placebo Sponsor:   Novartis Pharmaceuticals Not yet recruiting
Source: ClinicalTrials.gov - Category: Research Source Type: clinical trials
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