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Now showing items 101-107 of 107
Sensing capability and diameter-dependent electronic structure of boron nitride nanotubes
(Elsevier, 2021)
The sensing and diameter-dependent properties of armchair Boron Nitride nanotubes (BNNTs) were scrutinized based on density functional theory (DFT) to find out their electronic structure and carbon monoxide (CO) sensing ...
Experimental and theoretical Fourier transform infrared and Raman spectroscopy, density functional theory, antibacterial activity and molecular docking studies on 1-(4-methoxyphenyl)-1H-imidazole
(Springer Science and Business Media Deutschland GmbH, 2022)
Fourier transform infrared (FT-IR) and Raman (FT-Ra) spectra of 1-(4-methoxyphenyl)-1H-imidazole were recorded and analyzed. The vibrational wavenumbers of the structure were computed by using the density functional theory ...
Synthesis, spectroscopic characterization (FT-IR, PL), DFT calculations and antibacterial activity of silver(I) nitrate complex with nicotinaldehyde
(Elsevier B.V., 2021)
The [Ag(3-Py-CHO)2NO3] complex, where (3-Py-CHO); Nicotinaldehyde (3-pyridinecarboxaldehyde), was synthesized and characterized by means of elemental analysis, various spectroscopic techniques (FT-IR, 1H NMR, PL) and DFT ...
Four and six-coordinated cobalt complexes based on thiosemicarbazone. Formation, experimental and theoretical characterization
(Elsevier B.V., 2022)
The template reaction was performed between benzoylacetone-S-propylthiosemicarbazone and salicylaldehyde in the presence of Co(ClO4)2 and a square planar cobalt(II) complex, [Co(L)] (Co1) where L is a dibasic thiosemicarbazidato ...
Synthesis, crystal structure and spectroscopic studies of a new silver complex derived from [1-(3-pyridinyl) ethanone]
(Elsevier, 2023)
In this work, a new silver (I) complex, [Ag(3-pye)2(H2O)](NO3) where 3-pye=1-(3-pyridinyl) ethanone, has been synthesized and characterized by elemental analyses, FT-IR, fluorescence spectroscopy, and single X-ray ...
New silver(I) complex as antibiotic candidate: Synthesis, spectral characterization, DFT, QTAIM and antibacterial investigations and docking properties
(Elsevier B.V., 2022)
In the present work, a newly synthesized silver(I) complex was characterized using elemental analysis, UV–Vis spectroscopy, and infrared spectroscopy. DFT calculations at the B3LYP/LANL2DZ level
were used to investigate ...
Tailoring the optical and spectroscopic properties of ascorbic acid via solvation with DMSO: A theoretical study using different quantum models
(Elsevier B.V., 2024)
The anti-oxidizing properties and physiological action of ascorbic acid have recently attracted considerable research attention. This study employs dimethyl sulfoxide (DMSO) solvent to examine the interaction of solvent ...
