Theoretical investigation of the molecular structure, vibrational spectra, thermodynamic and nonlinear optical properties of 4, 5-dibromo-2, 7dinitro- fluorescein
Sign Up to like & getrecommendations! Published in 2020 at "Optical and Quantum Electronics"
DOI: 10.1007/s11082-020-02396-4
Abstract: In this article, we have investigated the structural analysis, thermodynamics, nonlinear properties and vibrational analysis of 4′,5′-dibromo-2′,7′-dinitro-3′,6′-dihydroxyspiro[isobenzofuran-1(3H),9′-[9H]xanthan]-3-one. We used the restricted Hartree–Fock and density functional theory (PBE1PBE, MPW1PW91, B3PW91 and B3LYP) approach to calculate the… read more here.
Keywords: energy; investigation molecular; molecular structure; theoretical investigation ... See more keywords
On the impact of side methyl groups on the structure and vibrational properties of β-carotenoids. The case of butadiene and isoprene.
Sign Up to like & getrecommendations! Published in 2021 at "Food chemistry"
DOI: 10.1016/j.foodchem.2021.130880
Abstract: Theoretical consideration about the impact of methyl groups on the structure and vibrational properties of β-carotenoids, using medium size molecules of trans-butadiene and trans-isoprene, are reported. Density functional theory (DFT) calculations with correlation-consistent and polarization-consistent… read more here.
Keywords: vibrational properties; basis; structure; structure vibrational ... See more keywords
Molecular structure, vibrational, factor group, optical and second order polarizability analysis of the L-prolinium trichloroacetate: A computational approach
Sign Up to like & getrecommendations! Published in 2017 at "Optik"
DOI: 10.1016/j.ijleo.2017.01.112
Abstract: Abstract For the first time the molecular structure, vibrational, optical and nonlinear optical properties of the l -prolinium trichloroacetate (LPTCA) have been determined by B3LYP/6-31++G** level of theory and the obtained properties are well correlated… read more here.
Keywords: structure vibrational; molecular structure; prolinium trichloroacetate; factor group ... See more keywords
Molecular structure, vibrational analysis (IR and Raman) and quantum chemical investigations of 1-aminoisoquinoline
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.08.060
Abstract: Abstract Quantum chemical calculations of energy and geometrical parameters of 1-aminoisoquinoline [1-AIQ] were carried out by using DFT/B3LYP method using 6-311G (d,p), 6-311G++(d,p) and cc-pVTZ basis sets. The vibrational wavenumbers were computed for the energetically… read more here.
Keywords: raman; quantum chemical; molecular structure; analysis ... See more keywords
Molecular structure and vibrational spectra of quercetin and quercetin-5’-sulfonic acid
Sign Up to like & getrecommendations! Published in 2017 at "Vibrational Spectroscopy"
DOI: 10.1016/j.vibspec.2016.11.007
Abstract: Abstract Molecular structures of quercitin and quercitin sulfonic acid have been determined by DFT quantum chemical calculations. FT-IR and FT-Raman spectra have been measured in the solid state and discussed in terms of B3LYP/6-311G(2d,2p) approach.… read more here.
Keywords: vibrational spectra; molecular structure; sulfonic acid; quercetin ... See more keywords
Correlations between the structure and the vibrational spectrum of the phosphate group. Implications for the analysis of an important functional group in phosphoproteins
Sign Up to like & getrecommendations! Published in 2020 at "RSC Advances"
DOI: 10.1039/c9ra10366j
Abstract: Density functional theory calculations were used to establish correlations between the structure and the vibrational spectrum of the phosphate group in model compounds for phosphorylated amino acids. The model compounds were acetyl phosphate, methyl phosphate,… read more here.
Keywords: bond; group; correlations structure; structure vibrational ... See more keywords
The structure and vibrational spectroscopy of cryolite, Na3AlF6
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DOI: 10.1039/d0ra04804f
Abstract: Cryolite, Na3[AlF6], is essential to commercial aluminium production because alumina is readily soluble in molten cryolite. While the liquid state has been extensively investigated, the spectroscopy of the solid state has been largely ignored. In… read more here.
Keywords: cryolite na3alf6; structure; vibrational spectroscopy; spectroscopy cryolite ... See more keywords
Crystal structure and vibrational spectra of hexagonal manganites YMnO3 and LuMnO3 under high pressure
Sign Up to like & getrecommendations! Published in 2019 at "Materials Research Express"
DOI: 10.1088/2053-1591/ab2304
Abstract: The structural and vibrational properties of the multiferroics YMnO3 and LuMnO3 have been studied by means of the x-ray diffraction and Raman spectroscopy at high pressures up to 29.3 and 31.2 GPa, respectively. The initial… read more here.
Keywords: ymno3 lumno3; vibrational spectra; structure vibrational; structure ... See more keywords
Molecular Dynamics Study on Structure, Vibrational Properties, and Transport Coefficients of Liquid Alumina
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DOI: 10.3390/ma15238370
Abstract: The structure, vibrational density of states, and transport coefficients of liquid alumina were studied using molecular dynamics simulations. At the temperature of 2500 K, 3000 K, 3500 K, and 4000 K, systems with three different… read more here.
Keywords: density; coefficients liquid; transport coefficients; molecular dynamics ... See more keywords