scholarly journals Clusters binding to the graphene moiré on Ir(111): X-ray photoemission compared to density functional calculations

2012 ◽  
Vol 85 (3) ◽  
Author(s):  
Jan Knudsen ◽  
Peter J. Feibelman ◽  
Timm Gerber ◽  
Elin Grånäs ◽  
Karina Schulte ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
X Ray

scholarly journals Synthesis, Structures and Co-Crystallizations of Perfluorophenyl Substituted β-Diketone and Triketone Compounds

Crystals ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 175 ◽  
Author(s):  
Takumi Kusakawa ◽  
Shunichiro Sakai ◽  
Kyosuke Nakajima ◽  
Hidetaka Yuge ◽  
Izabela Rzeznicka ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Elemental Analysis ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Perfluorinated Compounds ◽  
Molecular Conformations ◽  
X Ray

Perfluorophenyl-substituted compounds, 3-hydroxy-1,3-bis(pentafluorophenyl)-2- propen-1-one (H1) and 1,5-dihydroxy-1,5-bis(pentafluorophenyl)-1,4-pentadien-3-one (H22), were prepared in 56 and 30% yields, respectively, and only the enol forms were preferentially obtained among the keto-enol tautomerism. Molecular conformations and tautomerism of the fluorine-substituted compounds were certified based on X-ray crystallographic studies and density functional calculations. The solvent dependency of the absorption spectra was only observed for the fluorinated compounds. The compounds H1 and H22 quantitatively formed co-crystals with the corresponding non-perfluorinated compounds, dibenzoylmethane (H3) and 1,5-dihydroxy-1,5-diphenyl-1,4-pentadien-3-one (H24), respectively, through the arene–perfluoroarene interaction to give the 1:1 co-crystals H1•H3 and H22•H24, which were characterized by X-ray crystallographic and elemental analysis studies.

Analysis of X-ray Photoelectron Spectra of Eight Polymers by deMon Density-Functional Calculations Using the Model Oligomers

1996 ◽  
Vol 100 (50) ◽  
pp. 19455-19460 ◽  
Author(s):  
Kazunaka Endo ◽  
Yasuo Kaneda ◽  
Hiroyuki Okada ◽  
Delano P. Chong ◽  
Patrick Duffy
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Photoelectron Spectra ◽  
X Ray

Structure of Ca(BD4)2β-Phase from Combined Neutron and Synchrotron X-ray Powder Diffraction Data and Density Functional Calculations

2008 ◽  
Vol 112 (27) ◽  
pp. 8042-8048 ◽  
Author(s):  
F. Buchter ◽  
Z. Łodziana ◽  
A. Remhof ◽  
O. Friedrichs ◽  
A. Borgschulte ◽  
...  
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Powder Diffraction Data ◽  
X Ray

Organometallic Strontium Borohydrides: Synthesis, X-ray Structures, Catalytic Polymerization of ε-Caprolactone, and Density Functional Calculations

ChemPlusChem ◽  
2012 ◽  
Vol 77 (5) ◽  
pp. 350-353 ◽  
Author(s):  
Sebastian Marks ◽  
Magdalena Kuzdrowska ◽  
Peter W. Roesky ◽  
Liana Annunziata ◽  
Sophie M. Guillaume ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Catalytic Polymerization ◽  
X Ray

Synthesis, Characterization and Reactivity of a Diorganotin Thiocarboxylate: Dimethyl(thioacetato)-tin(IV) Chloride and its Reactions with Nucleophiles Exhibiting Desulfurization

2009 ◽  
Vol 64 (1) ◽  
pp. 116-122 ◽  
Author(s):  
Neetu Singh ◽  
Subrato Bhattacharya ◽  
Heinrich Nöth ◽  
Peter Mayer
Keyword(s):  
Ftir Spectroscopy ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Thioacetic Acid ◽  
Reaction Conditions ◽  
X Ray ◽  
X Ray Crystallography ◽  
Tin Chloride ◽  
Reactions With Nucleophiles

Dimethyl(thioacetato)tin chloride (1) was synthesized by the reaction of dimethyltin dichloride with thioacetic acid in the presence of triethylamine. Compound 1 was subjected to hydrolysis under different reaction conditions in order to obtain sulfido/hydrosulfidotin compounds. Except for one case where the product was hexamethyl-1,3,5-trithia-2,4,6-tristannacyclohexane, (Me2SnS)3 (4), all other reactions led to desulfurization, and the products obtained were organostannoxane compounds, dinuclear tetramethyl-oxo-dichloroditin, {Me2SnCl2.Me2SnO}2 (2), and tetraacetatodioxotetra( dimethyltin), (Me2Sn)4O2(O2CMe)4 (3). These complexes have been characterized by 1H, 13C, 119Sn NMR and FTIR spectroscopy, and compounds 2 - 4 also by X-ray crystallography. Density functional calculations were performed to explain the structure and reactivity of the compounds.

Structures of Furanosides:  Density Functional Calculations and High-Resolution X-ray and Neutron Diffraction Crystal Structures

1999 ◽  
Vol 103 (6) ◽  
pp. 744-753 ◽  
Author(s):  
Artem G. Evdokimov ◽  
A. Joseph Kalb (Gilbo ◽  
Thomas F. Koetzle ◽  
Wim T. Klooster ◽  
Jan M. L. Martin
Keyword(s):  
High Resolution ◽  
Neutron Diffraction ◽  
Crystal Structures ◽  
Density Functional Calculations ◽  
Density Functional ◽  
X Ray

Ab Initio Calculation of the System Cr–GaSb: A New High-Pressure Phase Containing Defects

2012 ◽  
Vol 190 ◽  
pp. 35-38
Author(s):  
M.V. Magnitskaya ◽  
E.T. Kulatov ◽  
A.A. Titov ◽  
Y.A. Uspenskii ◽  
E.G. Maksimov ◽  
...  
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Ab Initio ◽  
Related Compound ◽  
Density Functional Calculations ◽  
Density Functional ◽  
High Pressure Phase ◽  
X Ray ◽  
Pressure Phase

We report on ab initio density-functional calculations of a novel spintronics-related compound CrGa2Sb2 recently synthesized under high pressure. The effect of Cr deficiency on the electronic, magnetic and optical properties of CrGa2Sb2 is considered. New X-ray structural measurements up to high pressure of 9 GPa are presented.

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