Bifunctional Effect of a Triple-Bond Heterobimetallic Zr/Co System for Hydrogen Activation

ACS Catalysis ◽  
2021 ◽  
pp. 13452-13462
Author(s):  
Yinwu Li ◽  
Peifeng Su ◽  
Jingxing Jiang ◽  
Zhuofeng Ke
Keyword(s):  
Triple Bond ◽  
Hydrogen Activation

On the Linear Geometry of Lanthanide Hydroxide (Ln—OH, Ln=La-Lu)

2019 ◽  
Author(s):  
Hassan Harb ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Triple Bond ◽  
Density Functional ◽  
Valence Electron ◽  
Density Functional Theory Calculations ◽  
Electron Configuration ◽  
Functional Theory ◽  
Key Species ◽  
Pi Orbitals ◽  
Lanthanide Hydroxide ◽  
Linear Geometry

Lanthanide hydroxides are key species in a variety of catalytic processes and in the preparation of corresponding oxides. This work explores the fundamental structure and bonding of the simplest lanthanide hydroxide, LnOH (Ln=La-Lu), using density functional theory calculations. Interestingly, the calculations predict that all structures of this series will be linear. Furthermore, these results indicate a valence electron configuration featuring an occupied sigma orbital and two occupied pi orbitals for all LnOH compounds, suggesting that the lanthanide-hydroxide bond is best characterized as a covalent triple bond.

On the Linear Geometry of Lanthanide Hydroxide (Ln—OH, Ln=La-Lu)

2019 ◽  
Author(s):  
Hassan Harb ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Triple Bond ◽  
Density Functional ◽  
Valence Electron ◽  
Density Functional Theory Calculations ◽  
Electron Configuration ◽  
Functional Theory ◽  
Key Species ◽  
Pi Orbitals ◽  
Lanthanide Hydroxide ◽  
Linear Geometry

Lanthanide hydroxides are key species in a variety of catalytic processes and in the preparation of corresponding oxides. This work explores the fundamental structure and bonding of the simplest lanthanide hydroxide, LnOH (Ln=La-Lu), using density functional theory calculations. Interestingly, the calculations predict that all structures of this series will be linear. Furthermore, these results indicate a valence electron configuration featuring an occupied sigma orbital and two occupied pi orbitals for all LnOH compounds, suggesting that the lanthanide-hydroxide bond is best characterized as a covalent triple bond.

scholarly journals Isolation of Neutral, Mono‐, and Dicationic B 2 P 2 Rings by Diphosphorus Addition to a Boron−Boron Triple Bond

2021 ◽  
Author(s):  
Tobias Brückner ◽  
Felipe Fantuzzi ◽  
Tom E. Stennett ◽  
Ivo Krummenacher ◽  
Rian D. Dewhurst ◽  
...  
Keyword(s):  
Triple Bond

A theory study about a novel neutral noble gas compound F4XeOsF4

2021 ◽  
Author(s):  
Kunqi Gao ◽  
Rui Zhao ◽  
Li Sheng
Keyword(s):  
Transition Metal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Triple Bond ◽  
Noble Gas

The noble gas compound containing a triple bond of xenon and transition metal Os (i.e. F4XeOsF4, isomer A) is predicted using quantum-chemical calculations. At the MP2 level of theory, the...

A terminal triple bond toolbox

2014 ◽  
Vol 11 (2) ◽  
pp. 98-99 ◽  
Author(s):  
Victoria S Haritos
Keyword(s):  
Triple Bond

Synthesis method of hydrophobic catalysts for the hydrogen activation with a controlled platinum distribution

2021 ◽  
Vol 171 ◽  
pp. 112571
Author(s):  
V.S. Moseeva ◽  
A.N. Bukin ◽  
M.B. Rozenkevich ◽  
A.S. Anikin ◽  
N.E. Zabirova
Keyword(s):  
Synthesis Method ◽  
Hydrogen Activation

The Preparation of Specifically Deuterated trans- Cinnamyl Alcohol and trans- Cinnamic Acid

1973 ◽  
Vol 51 (13) ◽  
pp. 2102-2104 ◽  
Author(s):  
Donald G. Lee ◽  
James R. Brownridge
Keyword(s):  
Cinnamic Acid ◽  
Triple Bond ◽  
Lithium Aluminum Hydride ◽  
Aluminum Hydride ◽  
Lithium Aluminum ◽  
Cinnamyl Alcohol ◽  
Partial Reduction ◽  
Work Up

The reduction of ethyl phenylpropiolate by lithium aluminum hydride results in partial reduction of the triple bond to give trans-cinnamyl alcohol. If ethyl phenylpropiolate is reduced by LiAlD4 followed by work-up with acetone and H2O the product is the specifically labeled compound, trans-3-phenyl-2-propen-1-ol-1,1,2-d3. If the ester is reduced with LiAlH4 followed by work-up with acetone-d6 and D2O the product is trans-3-phenyl-2-propen-1-ol-O,3-d2. Oxidation of these two products by sodium ruthenate leads to formation of trans-cinnamic acid-α-d and trans-cinnamic acid-β-d, respectively.

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