M(C6H6R)2 (R = BH, Be; M = Cr, Mo, W): Transition-metal sandwich complexes with η7-coordination borepin and beryllepin: A DFT study

2019 ◽  
Vol 1165 ◽  
pp. 112562
Author(s):  
Yupeng Tang ◽  
Yanfei Zhao ◽  
Gaofeng Wang ◽  
Nan Li
Keyword(s):  
Transition Metal ◽  
Dft Study ◽  
Sandwich Complexes

Endo- and exohedral chloro-fulleride as η5 ligands: A DFT study on the first-row transition metal complexes

2021 ◽  
Author(s):  
Sebastian Anila ◽  
Cherumuttathu Hariharan Suresh
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Dft Study ◽  
C60 Fullerene ◽  
Ring Fusion ◽  
Coordination Modes

C60 fullerene coordinates to transition metals in η2-fashion through its C-C bond at [6,6] ring fusion whereas other coordination modes η3, η4, η5 and η6 are rarely observed. The coordination...

Relativistic DFT Study on the Reaction Mechanism of Second-Row Transition Metal Ru with CO2

2006 ◽  
Vol 110 (10) ◽  
pp. 3552-3558 ◽  
Author(s):  
Xian-Yang Chen ◽  
Yi-Xin Zhao ◽  
Shu-Guang Wang
Keyword(s):  
Reaction Mechanism ◽  
Transition Metal ◽  
Dft Study ◽  
Relativistic Dft

scholarly journals Theoretical Insights into the Catalytic Effect of Transition-Metal Ions on the Aquathermal Degradation of Sulfur-Containing Heavy Oil: A DFT Study of Cyclohexyl Phenyl Sulfide Cleavage

ACS Omega ◽  
2020 ◽  
Vol 5 (31) ◽  
pp. 19589-19597
Author(s):  
Ilya Tverdov ◽  
Nail R. Khafizov ◽  
Timur I. Madzhidov ◽  
Mikhail A. Varfolomeev ◽  
Chengdong Yuan ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Heavy Oil ◽  
Catalytic Effect ◽  
Transition Metal Ions ◽  
Dft Study ◽  
Phenyl Sulfide ◽  
Sulfur Containing

Theoretical investigation of the coordination of dibenzazepine to transition-metal complexes: A DFT study

Polyhedron ◽  
2010 ◽  
Vol 29 (13) ◽  
pp. 2722-2730 ◽  
Author(s):  
Sara Farah ◽  
Saïda Ababsa ◽  
Nora Benhamada ◽  
Bachir Zouchoune
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Theoretical Investigation ◽  
Dft Study

Revisited the mechanism of the transition metal catalyzed cycloetherification of ω-hydroxy propargylic ester: A DFT study

2017 ◽  
Vol 1114 ◽  
pp. 146-152 ◽  
Author(s):  
Arpita Chatterjee ◽  
Rohini Saha ◽  
Dibyajyoti Panja ◽  
Sujit Ghosh ◽  
Sonjoy Mondal ◽  
...  
Keyword(s):  
Transition Metal ◽  
Dft Study ◽  
Transition Metal Catalyzed ◽  
Metal Catalyzed

Theoretical DFT study of homonuclear and binary transition-metal dimers

2015 ◽  
Vol 618 ◽  
pp. 66-71 ◽  
Author(s):  
Alvaro Posada-Borbón ◽  
Alvaro Posada-Amarillas
Keyword(s):  
Transition Metal ◽  
Dft Study

An investigation of correlation effects in transition-metal sandwich complexes. Hartree-Fock studies on a series of metallocenes

1984 ◽  
Vol 106 (4) ◽  
pp. 266-270 ◽  
Author(s):  
Jan Almlöf ◽  
Knut Fægri ◽  
Brigitte E.R. Schilling ◽  
Hans P. L:uthi
Keyword(s):  
Transition Metal ◽  
Correlation Effects ◽  
Sandwich Complexes ◽  
Hartree Fock
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