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TD-DFT calculations of UV absorption bands and their intensities in the spectra of some tetrahydroquinolines
(Royal Society of Chemistry, 2015-03-04)
A detailed analysis of the MOs involved in electronic transitions in UV spectra as well as a conformational study of 1-benzenesulfonyl-1,2,3,4-tetrahydroquinoline (BSTHQs) derivatives have been carried out using the TD-DFT ...
Study of relative stability of tautomeric forms of phenylbutazone and calculation of UV-Vis and ECD spectra
(Brazilian Chemical Soc, 2016-01-01)
In this work, a theoretical study was carried out to investigate the electronic structures of the deprotonated form of phenylbutazone. Considering a relaxed PES scan from three selected dihedral angles (delta(1), delta(2), ...
Europium doped zinc sulfide: a correlation between experimental and theoretical calculations
(Springer, 2014-08-01)
This paper presents the correlation among electronic and optical property effects induced by the addition of different concentrations of europium (Eu3+) in zinc sulfide (ZnS) by microwave-assisted solvothermal (MAS) method. ...
THEORETICAL STUDY OF THE ISOMERIZATION OF MALEIC ACID INTO FUMARIC ACID
(Sociedad Chilena de Química, 2011)
Organic solvent–luteolin interactions studied by FT-Raman, Vis-Raman, UV-Raman spectroscopy and DFT calculations
(Elsevier Science, 2015-05)
The interactions of luteolin with three alcohols (methanol, 1-propanol, 1-butanol) and dimethylsulfoxide (DMSO) were studied by FT-Raman, Vis-Raman and UV-Raman spectroscopies, coupled to density functional theory calculations. ...
New insights into structural, electronic, reactivity, spectroscopic and pharmacological properties of Bergenin: Experimental, DFT calculations, MD and docking simulations
(2021-05-15)
Bergenin is a polyphenol found in many medicinal plants that presents numerous activities, such as antiulcer, anti-inflammatory, antifungal, anticancer, antimicrobial, antidiabetic, antiviral and antioxidant, being, ...
Dft-cef approach for the thermodynamic properties and volume of stable and metastable al–ni compounds
(Multidisciplinary Digital Publishing Institute, 2020-08)
The Al–Ni system has been intensively studied both experimentally and theoretically. Previous first-principles calculations based on density-functional theory (DFT) typically investigate the stable phases of this system ...
Vibrational study of S(-) and R(+) forms of analgesic camphor combining DFT calculations with normal internal coordinates and SQMFF methodology
(University of Mohammed Premier. Faculty of Science. Laboratory of Applied Chemistry & Environment, 2020-09)
B3LYP/6-311++G** calculations were performed to study structures and vibrationalproperties of Cis S(-) and R(+) forms of camphor. Comparisons between calculatedgeometrical parameters of both forms of Camphor in gas phase ...
Experimental isolation and spectroscopic characterization of squamocin acetogenin combining FT-IR, FT-Raman and UV–Vis spectra with DFT calculations
(Elsevier Science, 2020-11)
Squamocin, an annonaceous acetogenin has been experimentally isolated and characterized in the solid state using the FT-IR and FT-Raman spectra and in methanol solution by UV–visible spectrum. The main bands observed were ...