Modeling the nitrogenase FeMo cofactor with high-spin Fe8 S9 X+ (XN, C) clusters. Is the first step for N2 reduction to NH3 a concerted dihydrogen transfer?

2007 ◽  
Vol 28 (8) ◽  
pp. 1342-1356 ◽  
Author(s):  
Michael L. Mckee
Keyword(s):  
High Spin ◽  
Femo Cofactor

Evidence for high-spin-to-low-spin transition under pressure in Fe 72 Pt 28 Invar alloy

2000 ◽  
Vol 80 (2) ◽  
pp. 155-163 ◽  
Author(s):  
S. Odin, F. Baudelet, E. Dartyge, J. P
Keyword(s):  
High Spin ◽  
Spin Transition ◽  
Invar Alloy

HIGH SPIN ISOMERS IN 153Er

1980 ◽  
Vol 41 (C10) ◽  
pp. C10-39-C10-42 ◽  
Author(s):  
D. Horn ◽  
G. R. Young ◽  
C. J. Lister ◽  
C. Baktash
Keyword(s):  
High Spin ◽  
Spin Isomers

DESCRIPTION OF HIGH SPIN STATES

1980 ◽  
Vol 41 (C10) ◽  
pp. C10-143-C10-154 ◽  
Author(s):  
A. Faessler
Keyword(s):  
High Spin ◽  
Spin States ◽  
High Spin States

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

2019 ◽  
Author(s):  
Ishita Bhattacharjee ◽  
Debashree Ghosh ◽  
Ankan Paul
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Molecular Orbital ◽  
High Spin ◽  
Potential Energy Surfaces ◽  
Valence Bond ◽  
Deep Minimum ◽  
State Potential ◽  
Energy Surfaces ◽  
Mo Theory

The question of quadruple bonding in C<sub>2</sub> has emerged as a hot button issue, with opinions sharply divided between the practitioners of Valence Bond (VB) and Molecular Orbital (MO) theory. Here, we have systematically studied the Potential Energy Curves (PECs) of low lying high spin sigma states of C<sub>2</sub>, N<sub>2</sub> and Be<sub>2</sub> and HC≡CH using several MO based techniques such as CASSCF, RASSCF and MRCI. The analyses of the PECs for the<sup> 2S+1</sup>Σ<sub>g/u</sub> (with 2S+1=1,3,5,7,9) states of C<sub>2</sub> and comparisons with those of relevant dimers and the respective wavefunctions were conducted. We contend that unlike in the case of N<sub>2</sub> and HC≡CH, the presence of a deep minimum in the <sup>7</sup>Σ state of C<sub>2</sub> and CN<sup>+</sup> suggest a latent quadruple bonding nature in these two dimers. Hence, we have struck a reconciliatory note between the MO and VB approaches. The evidence provided by us can be experimentally verified, thus providing the window so that the narrative can move beyond theoretical conjectures.

Properties of electrochemically generated primary cationradicals of phenyl- and 2-(4-tolyl)-1,3,4,7-tetramethylisoindoles

1980 ◽  
Vol 45 (6) ◽  
pp. 1669-1676 ◽  
Author(s):  
Pavel Kubáček
Keyword(s):  
Electrochemical Oxidation ◽  
Spin Polarization ◽  
High Spin ◽  
Epr Spectroscopy ◽  
Half Life ◽  
Electrochemical Behaviour ◽  
Epr Spectra ◽  
Electrochemical Generation ◽  
Splitting Constant ◽  
Reduced Temperature

The first step of electrochemical oxidation of 2-phenyl- and 2-(4-tolyl)-1,3,4,7-tetramethylisoindoles in anhydrous acetonitrile produces relatively stable cationradicals which have been studied by means of EPR spectroscopy using the method of internal electrochemical generation of radicals under reduced temperature. The same electrochemical behaviour of the both studied derivatives and identical EPR spectra of their cationradicals can be explained within the Huckel MO method. The largest contribution to the magnitude of splitting constant of nitrogen nucleus is due to π-σ-spin polarization of C-N bonds caused by high spin abundance of pz-AO of carbon atoms. Half-life of decomposition of the studied cationradicals is 4 min at -30°C.

High spin studies of [sup 64]Ge with EUROBALL

1999 ◽  
Author(s):  
E. Farnea ◽  
A. Gadea ◽  
G. de Angelis ◽  
J. Eberth ◽  
T. Steinhardt ◽  
...  
Keyword(s):  
High Spin
Sign in / Sign up

Export Citation Format

Share Document