Direct hydride transfer in the reaction mechanism of quinoprotein alcohol dehydrogenases: a quantum mechanical investigation

2001 ◽  
Vol 22 (15) ◽  
pp. 1732-1749 ◽  
Author(s):  
A. Jongejan ◽  
J. A. Jongejan ◽  
W. R. Hagen
Keyword(s):  
Reaction Mechanism ◽  
Hydride Transfer ◽  
Quantum Mechanical ◽  
Alcohol Dehydrogenases ◽  
Mechanical Investigation

Dynamics of dipole- and valence bound anions in iodide-adenine binary complexes: A time-resolved photoelectron imaging and quantum mechanical investigation

2015 ◽  
Vol 143 (10) ◽  
pp. 104308 ◽  
Author(s):  
Anne B. Stephansen ◽  
Sarah B. King ◽  
Yuki Yokoi ◽  
Yusuke Minoshima ◽  
Wei-Li Li ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Photoelectron Imaging ◽  
Time Resolved ◽  
Binary Complexes ◽  
Mechanical Investigation

scholarly journals Unprecedented η3-Coordination and Functionalization of the 2-Phosphaethynthiolate Anion at Lanthanum(III)

2021 ◽  
Author(s):  
Fabian A. Watt ◽  
Lukas Burkhardt ◽  
Roland Schoch ◽  
Stefan Mitzinger ◽  
Matthias Bauer ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Coordination Mode ◽  
Quantum Mechanical ◽  
Structural Comparison ◽  
Anion Complex ◽  
Steric Factors ◽  
Group 15 ◽  
Detailed Reaction Mechanism ◽  
The Ideal

We present the unprecedented <i>η</i>3-coordination of the 2-phosphaethynthiolate anion in the complex (PN)<sub>2</sub>La(SCP) (<b>2</b>) [PN = N-(2-(diisopropylphosphanyl)-4-methylphenyl)-2,4,6-trimethylanilide)]. Structural comparison with dinuclear thiocyanate bridged (PN)<sub>2</sub>La(<i>μ</i>-1,3-SCN)<sub>2</sub>La(PN)<sub>2</sub> (<b>3</b>) and azide bridged (PN)<sub>2</sub>La(<i>μ</i>-1,3-N3)<sub>2</sub>La(PN)<sub>2</sub> (<b>4</b>) complexes indicates that the [SCP]<sup>–</sup> coordination mode is mainly governed by electronic, rather than steric factors. Quantum mechanical investigations reveal large contributions of the antibonding π-orbital of the [SCP]<sup>–</sup> ligand to the LUMO of complex <b>2</b>, rendering it the ideal precursor for the first functionalization of the [SCP]<sup>–</sup> anion. Complex <b>2</b> was therefore reacted with CAACs which induced a selective rearrangement of the [SCP]<sup>–</sup> ligand to form the first CAAC stabilized group 15 – group 16 fulminate-type complexes (PN)<sub>2</sub>La{SPC(<sup>R</sup>CAAC)} (<b>5a,b</b>) (R = Ad, Me). A detailed reaction mechanism for the SCP to SPC isomerization is proposed based on DFT calculations.

A quantum mechanical investigation of clathrate compounds with He and Ne

1982 ◽  
Vol 18 (2) ◽  
pp. 182-185
Author(s):  
A. B. Bolotin ◽  
V. A. Bolotin ◽  
M. -L. Z. Balyavichus ◽  
B. F. Gantmakher ◽  
�. P. Stumbris ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Clathrate Compounds ◽  
Mechanical Investigation
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