Transition metal–hydrogen complexes in the Mg2NiH4 and Mg2FeH6 crystals described by quantum chemical calculations

1986 ◽  
Vol 85 (8) ◽  
pp. 4530-4537 ◽  
Author(s):  
Per Lindberg ◽  
Dag Noréus ◽  
Margareta R. A. Blomberg ◽  
Per E. M. Siegbahn
Keyword(s):  
Transition Metal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical

A theory study about a novel neutral noble gas compound F4XeOsF4

2021 ◽  
Author(s):  
Kunqi Gao ◽  
Rui Zhao ◽  
Li Sheng
Keyword(s):  
Transition Metal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Triple Bond ◽  
Noble Gas

The noble gas compound containing a triple bond of xenon and transition metal Os (i.e. F4XeOsF4, isomer A) is predicted using quantum-chemical calculations. At the MP2 level of theory, the...

Can silylenes rival transition metal systems in bond-strengthening π-back donation? A computational investigation

2014 ◽  
Vol 50 (62) ◽  
pp. 8522-8525 ◽  
Author(s):  
Amrita Pal ◽  
Kumar Vanka
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Computational Investigation ◽  
Functional Theory ◽  
Silylene Complexes ◽  
Back Donation ◽  
Full Quantum

Full quantum chemical calculations with density functional theory (DFT) show that bond-strengthening back-donation to a π-diborene, recently discovered for transition metal systems (Braunschweig and co-workers, Nat. Chem., 2013, 5, 115–121), would be just as favored for Main Group silylene complexes.

Tris(3,5-dimethylpyrazolyl)methane-Based Heterobimetallic Complexes that Contain Zn and CdTransition-Metal Bonds: Synthesis, Structures, and Quantum Chemical Calculations

2014 ◽  
Vol 21 (7) ◽  
pp. 2905-2914 ◽  
Author(s):  
Jens Meyer ◽  
Sandra González-Gallardo ◽  
Silvia Hohnstein ◽  
Delphine Garnier ◽  
Markus K. Armbruster ◽  
...  
Keyword(s):  
Transition Metal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Heterobimetallic Complexes ◽  
Metal Bonds
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