The activation of carbon dioxide by first row transition metals (Sc–Zn)

2018 ◽  
Vol 20 (39) ◽  
pp. 25495-25505 ◽  
Author(s):  
Kacper Blaziak ◽  
Demeter Tzeli ◽  
Sotiris S. Xantheas ◽  
Einar Uggerud
Keyword(s):  
Mass Spectrometry ◽  
Carbon Dioxide ◽  
Statistical Analysis ◽  
Transition Metal ◽  
Transition Metals ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Metal Anions

The activation of CO2 by chloride-tagged first-row transition metal anions [ClM]− (M = Sc–Zn), was examined by mass spectrometry, quantum chemical calculations, and statistical analysis.

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...

scholarly journals Response to Comment on “Observation of alkaline earth complexes M(CO)8 (M = Ca, Sr, or Ba) that mimic transition metals”

Science ◽  
2019 ◽  
Vol 365 (6453) ◽  
pp. eaay5021 ◽  
Author(s):  
Lili Zhao ◽  
Sudip Pan ◽  
Mingfei Zhou ◽  
Gernot Frenking
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Quantum Chemical ◽  
Alkaline Earth ◽  
Chemical Bonds ◽  
Chemical Methods ◽  
Quantum Chemical Methods

Landis et al. claim in their comment that Ca does not bind like a transition metal in Ca(CO)8. We reject their statement, which is based on a misconception of bonding models and misleading application and interpretation of quantum chemical methods for analyzing chemical bonds.

scholarly journals The Effect Mechanism of Fe on Coal Pyrolysis to NOx Precursors: Quantum Chemical Calculations and Mass Spectrometry Experiments

ACS Omega ◽  
2020 ◽  
Vol 5 (36) ◽  
pp. 23247-23256
Author(s):  
Ping Chen ◽  
Dongfang Wang ◽  
Mingyan Gu ◽  
Guang Chen ◽  
Xiangyong Huang ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Coal Pyrolysis ◽  
Effect Mechanism

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

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.

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