The molecular geometry, the normal mode frequencies and corresponding vibrational assignments, natural bond orbital analysis and the HOMO-LUMO analysis of 7-Amino-2,4-dimethylquinolinium formate in the ground state were performed by B3LYP levels of theory using the 6-31G(d) basis set. The optimised bond lengths and bond angles are in good agreement with the X-ray data. The vibrational spectra of the title compound which is calculated by DFT method, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The possibility of N-H⋯O hydrogen bonding was identified using NBO analysis. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction.
In this present work, Titanium dioxide nanoparticles (TiO2 NPs) successfully synthesized using the chemical as well as the green synthesis routine. The ethanol provoked the chemical reduction of ions. In the green synthesis, jasmine flower extract was used as a reducing and stabilizing agent because it contains alkaloids, coumarins, flavonoids. The Rutile phase of TiO2 NPs with an average crystalline size of 31–42 nm was revealed from the XRD pattern. From the UV–Visible spectroscopy, the optically active region of TiO2 NPs at 385 nm represents the visible region spectrum. The Ti–O–Ti and Ti–O vibration bond formation confirms the formation of TiO2 NPs. The SEM image of TiO2 NPs reveals that the spherical shaped NPs with randomly arranged manner. The obtained results have revealed that the property of TiO2 nanoparticles was similar in both processes. The Photodegradation of methylene blue dye was investigated and resulted in the maximum degradation efficiency of 92% is achieved at 120 min of irradiation. The Photodegradation study shows the biosynthesized TiO2 NPs exhibits a higher degradation efficiency compared to chemically synthesized TiO2 NPs. The antibacterial activity of prepared TiO2 NP’s was studied using grams-positive and gram-negative strains. The biological activities of green synthesized TiO2 NPs are enhanced compared to the chemically synthesized TiO2 NPs. Hence the degradation efficiency and zone inhibition layer indicate that the prepared TiO2 NPs are the potential candidate for environmental and biomedical applications.
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The FT-IR and FT-Raman spectra of sodium salt of 4-hydroxy-3[1-(4-nitrophenyl)-3-oxobutyl]-2H-1-benzopyran-2-one (acenocoumarol sodium salt) in solid phase have been recorded and analyzed. The optimization geometry, intramolecular hydrogen bonding, and harmonic vibrational wavenumbers of acenocoumarol sodium salt have been investigated with the help of B3LYP density functional theory (DFT) methods. The infrared and Raman spectra were predicted theoretically from the calculated intensities. Natural bond orbital (NBO) analysis indicates the presence of C-H· · ·O hydrogen bonding in the molecule. The first static hyperpolarizability of the molecule has been computed.
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