Relativistic DFT Studies of Dehydrogenation of Methane by Pt Cationic Clusters:  Cooperative Effect of Bimetallic Clusters

2006 ◽  
Vol 110 (33) ◽  
pp. 10078-10083 ◽  
Author(s):  
Fei Xia ◽  
Zexing Cao
Keyword(s):  
Cooperative Effect ◽  
Bimetallic Clusters ◽  
Dft Studies ◽  
Relativistic Dft

31P and 195Pt solid-state NMR and DFT studies on platinum(i) and platinum(ii) complexes

2018 ◽  
Vol 47 (27) ◽  
pp. 8884-8891 ◽  
Author(s):  
Stefano Todisco ◽  
Giacomo Saielli ◽  
Vito Gallo ◽  
Mario Latronico ◽  
Antonino Rizzuti ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Pulse Sequence ◽  
Spin Orbit ◽  
Dft Studies ◽  
Relativistic Dft

31P and 195Pt solid state NMR spectra on anti-[(PHCy)ClPt(μ-PCy2)2Pt(PHCy)Cl] (3) and [(PHCy2)Pt(μ-PCy2)(κ2P,O-μ-POCy2)Pt(PHCy2)] (Pt–Pt) (4) were recorded under CP/MAS conditions (31P) or with the CP/CPMG pulse sequence (195Pt) and compared to data obtained by relativistic DFT calculations of 31P and 195Pt CS tensors and isotropic shielding at the ZORA Spin Orbit level.

scholarly journals Redox Properties of Monocyclooctatetraenyl Uranium(IV) and (V) Complexes: Experimental and Relativistic DFT Studies

2017 ◽  
Vol 36 (19) ◽  
pp. 3841-3853 ◽  
Author(s):  
Farida Kias ◽  
Fatiha Talbi ◽  
Aziz Elkechai ◽  
Abdou Boucekkine ◽  
Didier Hauchard ◽  
...  
Keyword(s):  
Redox Properties ◽  
Dft Studies ◽  
Relativistic Dft

Influence of Pb(II) Ions on the EPR Properties of the Semiquinone Radicals of Humic Acids and Model Compounds: High Field EPR and Relativistic DFT Studies

2009 ◽  
Vol 113 (51) ◽  
pp. 14115-14122 ◽  
Author(s):  
Maciej Witwicki ◽  
Maria Jerzykiewicz ◽  
Adrian R. Jaszewski ◽  
Julia Jezierska ◽  
Andrzej Ozarowski
Keyword(s):  
Humic Acids ◽  
High Field ◽  
Dft Studies ◽  
Model Compounds ◽  
Semiquinone Radicals ◽  
Relativistic Dft

Synthesis, characterization and relativistic DFT studies of fac -Re(CO) 3 (isonicotinic acid) 2 Cl complex

2017 ◽  
Vol 688 ◽  
pp. 66-73 ◽  
Author(s):  
César Zúñiga ◽  
Diego P. Oyarzún ◽  
Rudy Martin-Transaco ◽  
Mauricio Yáñez-S ◽  
Alejandra Tello ◽  
...  
Keyword(s):  
Isonicotinic Acid ◽  
Dft Studies ◽  
Relativistic Dft

DFT Studies of Pt/Au Bimetallic Clusters and Their Interactions with the CO Molecule

2005 ◽  
Vol 109 (47) ◽  
pp. 22341-22350 ◽  
Author(s):  
Chunrong Song ◽  
Qingfeng Ge ◽  
Lichang Wang
Keyword(s):  
Bimetallic Clusters ◽  
Dft Studies

scholarly journals Experimental and four-component relativistic DFT studies of tungsten carbonyl complexes

2015 ◽  
Vol 28 (12) ◽  
pp. 723-731 ◽  
Author(s):  
Taye B. Demissie ◽  
Nataliya Kostenko ◽  
Stanislav Komorovsky ◽  
Michal Repisky ◽  
Johan Isaksson ◽  
...  
Keyword(s):  
Dft Studies ◽  
Carbonyl Complexes ◽  
Relativistic Dft ◽  
Tungsten Carbonyl

Stereodivergent Alkyne Hydrofluorination Using a Simple Practical Reagent

2020 ◽  
Author(s):  
Rui Guo ◽  
Xiaotian Qi ◽  
Hengye Xiang ◽  
Paul Geaneoates ◽  
Ruihan Wang ◽  
...  
Keyword(s):  
Bond Formation ◽  
Biologically Active ◽  
Dft Studies ◽  
Thermodynamic Control ◽  
Important Goal ◽  
Peptide Bonds ◽  
Metal Free ◽  
Vinyl Cation ◽  
E And Z Isomers ◽  
Vinyl Fluorides

Vinyl fluorides play an important role in drug development as they serve as bioisosteres for peptide bonds and are found in a range of biologically active molecules. The discovery of safe, general and practical procedures to prepare vinyl fluorides remains an important goal and challenge for synthetic chemistry. Here we introduce an inexpensive and easily-handled reagent and report simple, scalable, and metal-free protocols for the regioselective and stereodivergent hydrofluorination of alkynes to access both the E and Z isomers of vinyl fluorides. These conditions were suitable for a diverse collection of alkynes, including several highly-functionalized pharmaceutical derivatives. Mechanistic and DFT studies support C–F bond formation through a vinyl cation intermediate, with the (E)- and (Z)-hydrofluorination products forming under kinetic and thermodynamic control, respectively.<br>

Copper Catalyzed sp3 C-H α-Acetylation

2019 ◽  
Author(s):  
Otome Okoromoba ◽  
Eun Sil Jang ◽  
Claire McMullin ◽  
Thomas Cundari ◽  
Timothy H. Warren
Keyword(s):  
Natural Products ◽  
Dft Studies ◽  
Alkyl Radicals ◽  
Important Chemical ◽  
Alkyl Electrophiles ◽  
Synthetic Intermediates ◽  
Alkylation Reactions

<p>α-substituted ketones are important chemical targets as synthetic intermediates as well as functionalities in in natural products and pharmaceuticals. We report the sp<sup>3</sup> C-H α-acetylation of sp<sup>3</sup> C-H substrates R-H with arylmethyl ketones ArC(O)Me to provide α-alkylated ketones ArC(O)CH<sub>2</sub>R at RT with <sup>t</sup>BuOO<sup>t</sup>Bu as oxidant via copper(I) β-diketiminato catalysts. Proceeding via alkyl radicals R•, this method enables α-substitution with bulky substituents without competing elimination that occurs in more traditional alkylation reactions between enolates and alkyl electrophiles. DFT studies suggest the intermediacy of copper(II) enolates [Cu<sup>II</sup>](CH<sub>2</sub>C(O)Ar) that capture alkyl radicals R• to give R-CH<sub>2</sub>C(O)Ar under competing dimerization of the copper(II) enolate to give the 1,4-diketone ArC(O)CH<sub>2</sub>CH<sub>2</sub>C(O)Ar.</p>

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