Metal Effect Meets Volcano Plots: A DFT Study on Tris(phosphino)borane‐Transition Metal Complexes Catalyzed H2 Activation

2021 ◽  
Author(s):  
Peifeng Su ◽  
Yinwu Li ◽  
Zhuofeng Ke
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Dft Study ◽  
Volcano Plots ◽  
Metal Effect

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...

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

Strong stacking interactions at large horizontal displacements of tropylium and cyclooctatetraenide ligands of transition metal complexes: crystallographic and DFT study

CrystEngComm ◽  
2020 ◽  
Vol 22 (22) ◽  
pp. 3831-3839 ◽  
Author(s):  
Dušan P. Malenov ◽  
Snežana D. Zarić
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Crystal Structures ◽  
Transition Metal Complexes ◽  
Dft Study ◽  
Stacking Interactions ◽  
Horizontal Displacements

Large offset stacking of tropylium and COT ligands, which is dominant in crystal structures, surpasses an energy of −3.0 kcal mol−1.

Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+(M = Fe, Co)

2012 ◽  
Vol 8 (11) ◽  
pp. 4216-4231 ◽  
Author(s):  
Latévi Max Lawson Daku ◽  
Francesco Aquilante ◽  
Timothy W. Robinson ◽  
Andreas Hauser
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin State ◽  
Dft Study

Electronic structure and vibrational frequencies in dehydroacetic acid (DHA) transition-metal complexes: A DFT study

2010 ◽  
Vol 945 (1-3) ◽  
pp. 78-84 ◽  
Author(s):  
Fairouz Zouchoune ◽  
Saber-Mustapha Zendaoui ◽  
Naïma Bouchakri ◽  
Amel Djedouani ◽  
Bachir Zouchoune
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Vibrational Frequencies ◽  
Dft Study ◽  
Dehydroacetic Acid
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