Ab Initio calculations of the potential surfaces for rearrangement of methylenecyclopropane and 2,2-difluoromethylenecyclopropane. Why do the geminal fluorines have little effect on lowering the activation energy? †

1999 ◽  
pp. 2339-2347 ◽  
Author(s):  
Scott B. Lewis ◽  
David A. Hrovat ◽  
Stephen J. Getty ◽  
Weston Thatcher Borden
Keyword(s):  
Activation Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Surfaces

scholarly journals Theoretical studies on the intramolecular cyclization of 2,4,6-t-Bu3C6H2P=C: and effects of conjugation between the P=C and aromatic moieties

2014 ◽  
Vol 10 ◽  
pp. 1032-1036 ◽  
Author(s):  
Masaaki Yoshifuji ◽  
Shigekazu Ito
Keyword(s):  
Activation Energy ◽  
Dft Calculations ◽  
Physicochemical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intramolecular Cyclization ◽  
Theoretical Studies ◽  
Cyclization Product ◽  
No Activation

The intramolecular C–H insertion of the Mes*-substituted phosphanylidenecarbene [Mes*P=C:] (Mes* = 2,4,6-t-Bu3C6H2) and physicochemical properties of the cyclized product, 6,8-di-tert-butyl-3,4-dihydro-4,4-dimethyl-1-phosphanaphthalene were studied based on ab initio calculations. Whereas the alternative Fritsch–Buttenberg–Wiechell-type rearrangement requires almost no activation energy, the intramolecular cyclization needs an activation energy of 12.3 kcal/mol at the MP2(full)/6-31G(d) condition. DFT calculations supported that the optimized structure of the cyclization product of Mes*P=C: suggests remarkable conjugation effects between the nearly coplanar P=C skeleton and the aryl moiety.

Ab initio calculations of H2-H2 potential surfaces near the van der Waals minimum

1987 ◽  
Vol 116 (1) ◽  
pp. 11-19 ◽  
Author(s):  
H. Lavendy ◽  
J.M. Robbe ◽  
G. Chambaud ◽  
B. Levy
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Van Der Waals ◽  
Potential Surfaces

Laser‐induced desorption of NO from NiO(100): Ab initio calculations of potential surfaces for intermediate excited states

1996 ◽  
Vol 104 (24) ◽  
pp. 10030-10040 ◽  
Author(s):  
T. Klüner ◽  
H.‐J. Freund ◽  
J. Freitag ◽  
V. Staemmler
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Potential Surfaces

Concentration-Dependence of Self-Interstitial and Boron Diffusion in Silicon

2008 ◽  
Vol 1070 ◽  
Author(s):  
Wolfgang Windl
Keyword(s):  
Experimental Data ◽  
Activation Energy ◽  
Ab Initio Calculations ◽  
Fermi Level ◽  
Total Energy ◽  
Ab Initio ◽  
The Self ◽  
Recent Experimental Data ◽  
Boron Diffusion ◽  
Experimental Values

ABSTRACTIn this paper, we discuss the accuracy of ab-initio calculations for self-interstitial and boron dif-fusion in silicon in light of recent experimental data by de Salvador et al. and Bracht et al. Map-ping the experimental data onto the activation energy vs. Fermi level representation commonly used to display ab-initio results, we show that the experimental results are consistent with each other. While the theoretical LDA value for the boron activation energy as a function of the Fermi level agrees well with experiment, we find for the self-interstitial in line with other calculations an underestimation of the experimental values, despite using total-energy corrections.

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