Insights into the Nature of Self‐Extinguishing External Donors for Ziegler‐Natta Catalysis: A Combined Experimental and DFT Study
Sign Up to like & getrecommendations! Published in 2020 at "ChemCatChem"
DOI: 10.1002/cctc.202001493
Abstract: Developing donors for Ziegler‐Natta (ZN) catalysis to control the polymerization reaction and produce polymers with desirable properties has always been challenging due to the multi‐component nature of the catalytic systems. Here, we have developed a… read more here.
Keywords: external donors; self extinguishing; dft study; ziegler natta ... See more keywords
DFT Study of the BH4 − Hydrolysis on Au(111) Surface
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DOI: 10.1002/cphc.202200069
Abstract: Abstract The mechanism of the catalytic hydrolysis of BH4 − on Au(111) as studied by DFT is reported. The results are compared to the analogous process on Ag(111) that was recently reported. It is found… read more here.
Keywords: dft study; bh4 hydrolysis; surface; hydrolysis ... See more keywords
NMR, MP2, and DFT study of thiophenoxyketenimines (o‐thio‐Schiff bases): Determination of the preferred form
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DOI: 10.1002/mrc.4677
Abstract: Five new thiophenoxyketinimines have been synthesized. 1H and 13C NMR spectra as well as deuterium isotope effects on 13C chemical shifts are determined, and spectra are assigned. DFT and MP2 calculations of both structures, chemical… read more here.
Keywords: chemical shifts; nmr mp2; dft; mp2 dft ... See more keywords
DFT study of small gas molecules adsorbed on undoped and N-, Si-, B-, and Al-doped graphene quantum dots
Sign Up to like & getrecommendations! Published in 2019 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-019-2428-z
Abstract: AbstractA theoretical study about the interaction between small gas molecules (H2O, CO, CO2, NH3, and CH4) with graphene quantum dots (GQDs) was performed. To develop gas sensors with ultralow detection levels, the nature of the… read more here.
Keywords: graphene quantum; gas; dft study; small gas ... See more keywords
DFT study of isomers of the ruthenium dihydride complex RuH2(CO)2(AsMe2Ph)2
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DOI: 10.1007/s00894-017-3263-6
Abstract: AbstractA density functional theory (DFT) study of cct-As, ccc, and cct-CO isomers of the ruthenium dihydride complex RuH2(CO)2(AsMe2Ph)2 is reported (see Scheme for the labeling isomer 34 structures of RuH2(CO)2(AsMe2Ph)2). Complex geometries and relative energies… read more here.
Keywords: ruthenium dihydride; ruh2 asme2ph; dihydride complex; isomers ruthenium ... See more keywords
DFT study on the gold(I)-catalyzed cycloaddition and rearrangement reactions of allene-containing allylic silyl ether
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-05004-8
Abstract: The DFT calculation at the B3LYP/B3LYP-D3(BJ) level was carried out to explore the reaction mechanism of the synthesis of spirocyclo[4,5]decane skeleton by gold-catalyzed allenyl compounds. The more accurate energy under the CH3CN solvent in the… read more here.
Keywords: cycloaddition; study gold; reaction; gold ... See more keywords
Optical Properties of Titania–Zirconia Clusters: a TD-DFT Study
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DOI: 10.1007/s10876-019-01529-4
Abstract: Time dependent density functional theory (TD-DFT) study of the optical properties of titania (TiO2), Zirconia (ZrO2) and their hybrid clusters TiZrO4 are reported. The UV–Visible spectra and Circular Dichroism spectra of the clusters were computed… read more here.
Keywords: optical properties; geometry; dft study; zirconia ... See more keywords
DFT study of antioxidant molecules from traditional Japanese and Chinese teas: comparing allylic and phenolic antiradical activity
Sign Up to like & getrecommendations! Published in 2019 at "Structural Chemistry"
DOI: 10.1007/s11224-019-01411-z
Abstract: Quantum chemistry calculations were performed to compare the reactivity indexes obtained within the conceptual density functional theory of phenolic and allyl-phenolic molecules and investigated in order to elucidate their antioxidant activity. Selected molecules share allyl… read more here.
Keywords: antioxidant molecules; chemistry; dft study; allyl phenolic ... See more keywords
A DFT study of the conformational and electronic properties of echinatin, a retrochalcone, and its anion in the gas phase and aqueous solution
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DOI: 10.1007/s11224-020-01598-6
Abstract: Echinatin (Ech), a characteristic retrochalcone isolated from liquorice, a widely used herbal medicine, has been investigated in detail in terms of its conformational and electronic properties in different dielectric media using density functional calculations. Natural… read more here.
Keywords: retrochalcone; electronic properties; study conformational; dft study ... See more keywords
A comparative DFT study on the dehydrogenation of methanol on Rh(100) and Rh(110)
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DOI: 10.1016/j.apsusc.2017.12.040
Abstract: Abstract Numerous density functional theory calculations have been performed to investigate the complete mechanisms of methanol dehydrogenation on Rh(100) and Rh(110) surfaces. The adsorption properties of relevant species were discussed in details. In addition, a… read more here.
Keywords: comparative dft; dehydrogenation; 110 surfaces; 100 110 ... See more keywords
DFT study of Sb and Pb layers on the Bi(1 1 1) surface
Sign Up to like & getrecommendations! Published in 2018 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2018.03.152
Abstract: Abstract The electronic structures of Sb and Pb-covered Bi(1 1 1) are studied by means of relativistic DFT calculations. The Bi bilayer built of Bi(1 1 1) atomic planes is found to be semiconducting, with the indirect band gap… read more here.
Keywords: dft; surface; study layers; dft study ... See more keywords