Experimental and DFT study of the V–Co–Sb ternary system
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2017.12.198
Abstract: Abstract The phase diagram of the V–Co–Sb ternary system was constructed at 870 K over the whole concentration range using X-ray powder diffraction and electron probe microanalysis. The formation of one ternary compound VCoSb with MgAgAs… read more here.
Keywords: system; study ternary; dft study; ternary system ... See more keywords
Insights into the inhibition mechanism of three 5-phenyltetrazole derivatives for copper corrosion in sulfuric acid medium via experimental and DFT methods
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the Taiwan Institute of Chemical Engineers"
DOI: 10.1016/j.jtice.2019.06.005
Abstract: Abstract 5-Phenyltetrazole (PT), 5-(2-Bromophenyl)-1H-Tetrazole (5-2-BPT), 5-(4-Bromophenyl)-2H-Tetrazole (5-4-BPT) as inhibitors for Cu corrosion in 0.5 M H 2 SO 4 were evaluated via experimental and DFT methods. Electrochemical test data show that they are all mixed-type inhibitors… read more here.
Keywords: dft methods; via experimental; corrosion; experimental dft ... See more keywords
Experimental and DFT study on the selective adsorption mechanism of Au(Ⅲ) using amidinothiourea-functionalized UiO-66-NH2
Sign Up to like & getrecommendations! Published in 2020 at "Microporous and Mesoporous Materials"
DOI: 10.1016/j.micromeso.2019.109905
Abstract: Abstract The recovery of precious metals from wastewater not only brings considerable economic benefits, but also reduces environmental pollution. Herein, UiO-66-NH2 was modified by amidinothiourea and used as a adsorbent to selectively recover Au(III) from… read more here.
Keywords: uio nh2; adsorption; selective adsorption; study selective ... See more keywords
Experimental and DFT analysis of the acid and reduction properties of Fe-Cu/ZSM-5
Sign Up to like & getrecommendations! Published in 2021 at "Microporous and Mesoporous Materials"
DOI: 10.1016/j.micromeso.2020.110860
Abstract: Abstract Methane is a well-established feedstock in the chemical industry with a wide range of sources from natural gas to methane hydrates. In previous works, Fe based catalysts impregnated with Cu or Zr in ZSM-5… read more here.
Keywords: acid reduction; reduction properties; experimental dft; methane ... See more keywords
A new barbiturate-based centrosymmetric compound: Joint experimental/DFT investigation of the structural, spectroscopic and surface properties
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.10.081
Abstract: Abstract A combined experimental and DFT studies on molecular structure along with spectral investigation on the title compound which is a barbiturate derivative with the formula [C 34 H 40 N 2 O 5 ],… read more here.
Keywords: barbiturate; investigation; geometry; compound ... See more keywords
Experimental and DFT studies of metal pincer complexes: An insight on structures and bonding
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.130725
Abstract: Abstract Investigation on a catechol-thiosemicarbazone based tridentate NOS chelator and its octahedral pincer complexes with trivalent aluminum, chromium, iron and gallium is presented. The metal-ligands’ coordination amalgamation in all these complexes resulted in two planar… read more here.
Keywords: studies metal; dft studies; pincer; experimental dft ... See more keywords
Experimental and DFT Mechanistic Study of Dehydrohalogenation of 1-Chloro-1,1-difluoroethane over Metal Fluorides
Sign Up to like & getrecommendations! Published in 2019 at "Industrial & Engineering Chemistry Research"
DOI: 10.1021/acs.iecr.9b03976
Abstract: Vinylidene fluoride (VDF) is one of the major fluorinated monomers. Currently, it is produced via the pyrolysis of 1-chloro-1,1-difluoroethane at above 650 °C without any catalyst. Herein, we propo... read more here.
Keywords: dft mechanistic; mechanistic study; chloro; chloro difluoroethane ... See more keywords
Design of oxophilic metalloporphyrins: an experimental and DFT study of methanol binding.
Sign Up to like & getrecommendations! Published in 2018 at "Dalton transactions"
DOI: 10.1039/c8dt02432d
Abstract: By systematic measurements we have evaluated a series of tetraphenyl metalloporphyrins and halogenated tetraphenyl metalloporphyrin derivatives for binding to ligands with oxygen containing functional groups, using methanol, acetic acid and acetone as examples. Experimental binding… read more here.
Keywords: metalloporphyrins experimental; study methanol; dft study; design oxophilic ... See more keywords
Assigning the Absolute Configurations of Chiral Primary Amines Based on Experimental and DFT-Calculated 19F Nuclear Magnetic Resonance
Sign Up to like & getrecommendations! Published in 2019 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2019.00318
Abstract: In this work, a novel method for assigning the absolute configuration of a chiral primary amine has been developed based on the experimental and DFT-calculated 19F NMR chemical shift differences of its derived two fluorinated… read more here.
Keywords: assigning absolute; calculated 19f; based experimental; dft calculated ... See more keywords
Single Crystals of EuScCuSe3: Synthesis, Experimental and DFT Investigations
Sign Up to like & getrecommendations! Published in 2023 at "Materials"
DOI: 10.3390/ma16041555
Abstract: EuScCuSe3 was synthesized from the elements for the first time by the method of cesium-iodide flux. The crystal belongs to the orthorhombic system (Cmcm) with the unit cell parameters a = 3.9883(3) Å, b =… read more here.
Keywords: single crystals; eusccuse3 synthesis; dft; crystals eusccuse3 ... See more keywords
High-Pressure Experimental and DFT Structural Studies of Aurichalcite Mineral
Sign Up to like & getrecommendations! Published in 2023 at "Minerals"
DOI: 10.3390/min13050619
Abstract: We report on high-pressure angle-dispersive synchrotron X-ray diffraction data of a natural Zn3.78(2)Cu1.22(2)(CO3)2(OH)6 aurichalcite mineral up to 7.6 GPa and ab initio total energy calculations of the aurichalcite structure with three different Zn-Cu stoichiometries (Zn:Cu… read more here.
Keywords: structure; aurichalcite mineral; pressure; experimental dft ... See more keywords