Density Functional Study of the σ and π Bond Activation at the PdX (X = Sn, Si, C) Bonds of the (H2PC2H4PH2)PdXH2Complexes. Is the Bond Cleavage Homolytic or Heterolytic?

2002 ◽  
Vol 124 (4) ◽  
pp. 679-689 ◽  
Author(s):  
Toshiaki Matsubara ◽  
Kazuyuki Hirao
Keyword(s):  
Density Functional ◽  
Bond Activation ◽  
Bond Cleavage ◽  
Functional Study ◽  
Density Functional Study

Benzene C−H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study

2010 ◽  
Vol 29 (4) ◽  
pp. 742-756 ◽  
Author(s):  
Steven M. Bischof ◽  
Daniel H. Ess ◽  
Steven K. Meier ◽  
Jonas Oxgaard ◽  
Robert J. Nielsen ◽  
...  
Keyword(s):  
Carboxylic Acids ◽  
Density Functional ◽  
Bond Activation ◽  
Functional Study ◽  
Density Functional Study

scholarly journals A broken-symmetry density functional study of structures, energies, and protonation states along the catalytic O–O bond cleavage pathway in ba3 cytochrome c oxidase from Thermus thermophilus

2016 ◽  
Vol 18 (31) ◽  
pp. 21162-21171 ◽  
Author(s):  
Wen-Ge Han Du ◽  
Andreas W. Götz ◽  
Longhua Yang ◽  
Ross C. Walker ◽  
Louis Noodleman
Keyword(s):  
Cytochrome C ◽  
Cytochrome C Oxidase ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Bond Cleavage ◽  
Thermus Thermophilus ◽  
Broken Symmetry ◽  
Functional Study ◽  
Density Functional Study

The [Fea3, CuB] dinuclear center states along the O–O bond cleavage pathway in ba3 cytochrome c oxidase have been studied using broken-symmetry density functional calculations.

Sign in / Sign up

Export Citation Format

Share Document