O−O Bond Dissociation Enthalpy in Di(trifluoromethyl) Peroxide (CF3OOCF3) as Determined by Very Low Pressure Pyrolysis. Density Functional Theory Computations on O−O and O−H Bonds in (Fluorinated) Derivatives

2000 ◽  
Vol 104 (46) ◽  
pp. 10713-10720 ◽  
Author(s):  
Walter Reints ◽  
Derek A. Pratt ◽  
Hans-Gert Korth ◽  
Peter Mulder
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Low Pressure ◽  
Bond Dissociation Enthalpy ◽  
Functional Theory ◽  
Bond Dissociation ◽  
Dissociation Enthalpy ◽  
Density Functional Theory Computations ◽  
Fluorinated Derivatives

Mechanistic insights into α-branched amines formation with pivalic acid assisted C−H bond activation catalysed by Cp*Rh complexes

2021 ◽  
Author(s):  
Rongrong Li ◽  
Xinzheng Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bond Activation ◽  
Pivalic Acid ◽  
Activation Mechanism ◽  
Functional Theory ◽  
Density Functional Theory Computations ◽  
Reaction Energies

Density functional theory computations revealed a pivalic acid assisted C−H bond activation mechanism for rhodium catalyzed formation of α-branched amines with C−C and C−N bond couplings. The reaction energies of...

The Variediene-Forming Carbocation Cyclization/Rearrangement Cascade

2017 ◽  
Vol 70 (4) ◽  
pp. 362 ◽  
Author(s):  
Young J. Hong ◽  
Dean J. Tantillo
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Functional Theory ◽  
Density Functional Theory Computations

An energetically viable (on the basis of results from density functional theory computations) pathway to the diterpene variediene is described. Only one of the three secondary carbocations along this pathway is predicted to be a minimum on the potential energy surface.

Accurate predictions of C–SO2R bond dissociation enthalpies using density functional theory methods

2014 ◽  
Vol 16 (38) ◽  
pp. 20964-20970 ◽  
Author(s):  
Hai-Zhu Yu ◽  
Fang Fu ◽  
Liang Zhang ◽  
Yao Fu ◽  
Zhi-Min Dang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Mechanistic Studies ◽  
Functional Theory ◽  
Bond Dissociation

M06-2X/6-31G(d) was found to be accurate in calculating C–S BDEs, and preliminary mechanistic studies were performed using it.

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