Mechanism of the Methylene Transfer Reaction. C−C Activation and Reductive Elimination in One System. A DFT Study

2004 ◽  
Vol 23 (10) ◽  
pp. 2336-2342 ◽  
Author(s):  
Revital Cohen ◽  
David Milstein ◽  
Jan M. L. Martin
Keyword(s):  
Transfer Reaction ◽  
Reductive Elimination ◽  
Dft Study ◽  
System A

scholarly journals Carbon(sp3)-nitrogen bond-forming reductive elimination from phosphine-ligated alkylpalladium(II) amide complexes: A DFT study

Tetrahedron ◽  
2019 ◽  
Vol 75 (2) ◽  
pp. 137-143 ◽  
Author(s):  
Quan Jiang ◽  
D. Matthew Peacock ◽  
John F. Hartwig ◽  
Thomas R. Cundari
Keyword(s):  
Reductive Elimination ◽  
Dft Study ◽  
Bond Forming ◽  
Nitrogen Bond

scholarly journals Differences between the elimination of early and late transition metals: DFT mechanistic insights into the titanium-catalyzed synthesis of pyrroles from alkynes and diazenes

2017 ◽  
Vol 8 (3) ◽  
pp. 2413-2425 ◽  
Author(s):  
Jiandong Guo ◽  
Xi Deng ◽  
Chunyu Song ◽  
Yu Lu ◽  
Shuanglin Qu ◽  
...  
Keyword(s):  
Transition Metals ◽  
Bond Formation ◽  
Reductive Elimination ◽  
Dft Study ◽  
Late Transition Metals ◽  
Late Transition ◽  
Elimination Pathway ◽  
Back Donation

A DFT study demonstrates that titanium is capable of promoting C–N bond formation via an unconventional reductive elimination pathway featuring back-donation (REBD).

C−C Reductive Elimination in Palladium Complexes, and the Role of Coupling Additives. A DFT Study Supported by Experiment

2009 ◽  
Vol 131 (10) ◽  
pp. 3650-3657 ◽  
Author(s):  
Martín Pérez-Rodríguez ◽  
Ataualpa A. C. Braga ◽  
Max Garcia-Melchor ◽  
Mónica H. Pérez-Temprano ◽  
Juan A. Casares ◽  
...  
Keyword(s):  
Reductive Elimination ◽  
Palladium Complexes ◽  
Dft Study

A new cubic prototype structure in the IV–VI monochalcogenide system: a DFT study

CrystEngComm ◽  
2017 ◽  
Vol 19 (13) ◽  
pp. 1751-1761 ◽  
Author(s):  
Elad Segev ◽  
Uri Argaman ◽  
Ran E. Abutbul ◽  
Yuval Golan ◽  
Guy Makov
Keyword(s):  
Dft Study ◽  
System A ◽  
Prototype Structure

A DFT STUDY ON CO INSERTION AND C–C REDUCTIVE ELIMINATION INVOLVED IN THE CARBONYLATION OF METALLACYCLIC ZIRCONACENES

2011 ◽  
Vol 10 (01) ◽  
pp. 9-17
Author(s):  
MIN SUN ◽  
NING ZHENG ◽  
LINGJUN LIU ◽  
PING LI ◽  
SIWEI BI
Keyword(s):  
Dft Calculations ◽  
Reductive Elimination ◽  
Dft Study ◽  
B3lyp Level ◽  
Co Insertion

CO insertion and C–C reductive elimination involved in the carbonylation of the metallacyclic zirconocene complex, 1,1-bis(η5-cyclopentadienyl)-1-zirconaindan (R), have been theoretically studied with the aid of DFT calculations at the B3LYP level. It is found that the C(sp3)-C(sp2) reductive elimination is preferred over C(sp2)-C(sp2) , and importantly, this preference for C–C reductive elimination directs the CO insertion into the Zr-C(sp2) bond rather than the Zr-C(sp3) bond, even though the CO insertion into the former bond is kinectically less favorable than into the latter bond, a result related to that the CO insertion is found to be reversible.

The S-transfer reaction of the 1∑+ ground state of ScS+ with COS in gas phase: DFT study

2009 ◽  
Vol 901 (1-3) ◽  
pp. 34-37
Author(s):  
Xiao-Mei Yang ◽  
Tao-Hong Li ◽  
Shi-Wen Yu ◽  
Li-Feng Yao ◽  
Dong-Bao Hu ◽  
...  
Keyword(s):  
Gas Phase ◽  
Ground State ◽  
Transfer Reaction ◽  
Dft Study
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