A Facile Route to the Non-IPR Fullerene Sc3N@C68: Synthesis, Spectroscopic Characterization, and Density Functional Theory Computations (IPR=Isolated Pentagon Rule)

2006 ◽  
Vol 12 (30) ◽  
pp. 7856-7863 ◽  
Author(s):  
Shangfeng Yang ◽  
Martin Kalbac ◽  
Alexey Popov ◽  
Lothar Dunsch
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Spectroscopic Characterization ◽  
Functional Theory ◽  
Density Functional Theory Computations ◽  
Facile Route

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.

Hyperpolarizability, Hirshfeld, and density functional theory computations of a nonlinear optical picrate

2016 ◽  
Vol 625 (1) ◽  
pp. 238-252 ◽  
Author(s):  
R. Agilandeswari ◽  
A. Aditya Prasad ◽  
S. Sivaraman ◽  
S. Kalainathan ◽  
SP. Meenakshisundaram
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Functional Theory ◽  
Density Functional Theory Computations
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