Palladium(II) complexes of aminothiazole‐based phosphines: Synthesis, structural characterization, density functional theory calculations and catalytic application in heck reaction

2017 ◽  
Vol 31 (11) ◽  
Author(s):  
Khodayar Gholivand ◽  
Mohammad Kahnouji ◽  
S. Mark Roe ◽  
Akram Gholami ◽  
Farzaneh T. Fadaei
Keyword(s):  
Density Functional Theory ◽  
Structural Characterization ◽  
Heck Reaction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Catalytic Application

scholarly journals Hydrosilyation of CO2 using a silatrane hydride: structural characterization of a silyl formate compound

2021 ◽  
Vol 99 (2) ◽  
pp. 259-267
Author(s):  
Serge Ruccolo ◽  
Erika Amemiya ◽  
Daniel G. Shlian ◽  
Gerard Parkin
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Oxygen Atom ◽  
Structural Characterization ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

The silatrane hydride compound, [N(CH2CH2O)3]SiH, reacts with CO2 in the presence of the [tris(2-pyridylthio)methyl]zinc hydride complex, [Tptm]ZnH, to afford the silyl formate and methoxide derivatives, [N(CH2CH2O)3]SiO2CH and [N(CH2CH2O)3]SiOCH3. The molecular structure of [N(CH2CH2O)3]SiO2CH has been determined by X-ray diffraction, thereby demonstrating that the formate ligand adopts a distal conformation in which the uncoordinated oxygen atom resides with a trans-like disposition relative to silicon. Density functional theory calculations indicate that the atrane motif of [N(CH2CH2O)3]SiO2CH is flexible, such that the energy of the molecule changes relatively little as the Si···N distance varies over the range 2.0–3.0 Å.

Structural characterization, reactivity, and vibrational properties of silver clusters: a new global minimum for Ag16

2020 ◽  
Vol 22 (46) ◽  
pp. 27255-27262
Author(s):  
Peter L. Rodríguez-Kessler ◽  
Adán R. Rodríguez-Domínguez ◽  
Desmond MacLeod Carey ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Structural Characterization ◽  
Density Functional ◽  
Global Minimum ◽  
Density Functional Theory Calculations ◽  
Silver Clusters ◽  
Vibrational Properties ◽  
Functional Theory

In the present work, the lowest energy structures and electronic properties of Agn clusters up to n = 16 are investigated using a successive growth algorithm coupled with density functional theory calculations (DFT).

scholarly journals Computational Study of Tandem C-C Coupling and C-H Activation Reaction of a Flexible Substrate

2019 ◽  
Author(s):  
Davuluri Yogeswara Rao ◽  
Anoop Ayyappan
Keyword(s):  
Density Functional Theory ◽  
Heck Reaction ◽  
Density Functional ◽  
Computational Study ◽  
Flexible Substrate ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Activation Reaction ◽  
Intramolecular Heck Reaction

We carried out an extensive density functional theory calculations on the Pd catalyzed intramolecular Heck reaction followed by C-H activation of a flexible substrate like Stilbene system<br>

Computational Study of Tandem C-C Coupling and C-H Activation Reaction of a Flexible Substrate

2019 ◽  
Author(s):  
Davuluri Yogeswara Rao ◽  
Anoop Ayyappan
Keyword(s):  
Density Functional Theory ◽  
Heck Reaction ◽  
Density Functional ◽  
Computational Study ◽  
Flexible Substrate ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Activation Reaction ◽  
Intramolecular Heck Reaction

We carried out an extensive density functional theory calculations on the Pd catalyzed intramolecular Heck reaction followed by C-H activation of a flexible substrate like Stilbene system<br>

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

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