Prototype Dithiolene Radical Anion (S═CH–CH═S•–) As Derived from Electron Attachment to 1,4-Dithiane: Experimental and Computational Studies on Electronic Structure

2016 ◽  
Vol 120 (20) ◽  
pp. 3570-3577 ◽  
Author(s):  
Makoto Yamaguchi ◽  
Tadamasa Shida
Keyword(s):  
Electronic Structure ◽  
Radical Anion ◽  
Electron Attachment ◽  
Computational Studies

scholarly journals Electronic structure of the para-dinitrobenzene radical anion: a combined 2D photoelectron imaging and computational study

2018 ◽  
Vol 20 (37) ◽  
pp. 24019-24026 ◽  
Author(s):  
Cate S. Anstöter ◽  
Thomas E. Gartmann ◽  
Laurence H. Stanley ◽  
Anastasia V. Bochenkova ◽  
Jan R. R. Verlet
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Radical Anion ◽  
Computational Study ◽  
Electron Attachment ◽  
Dissociative Electron Attachment ◽  
Photoelectron Imaging ◽  
High Level

2D photoelectron spectroscopy combined with high-level ab initio calculations provides insights into the dissociative electron attachment of para-dinitrobenzene.

scholarly journals SET activation of nitroarenes by 2-azaallyl anions as a straightforward access to 2,5-dihydro-1,2,4-oxadiazoles

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Dong Zou ◽  
Lishe Gan ◽  
Fan Yang ◽  
Huan Wang ◽  
Youge Pu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Experimental Evidence ◽  
Radical Anion ◽  
Reaction Pathway ◽  
Cycloaddition Reaction ◽  
Electron Donors ◽  
Ring Closure ◽  
Computational Studies ◽  
Metal Free ◽  
Radical Coupling

AbstractThe use of nitroarenes as amino sources in synthesis is challenging. Herein is reported an unusual, straightforward, and transition metal-free method for the net [3 + 2]-cycloaddition reaction of 2-azaallyl anions with nitroarenes. The products of this reaction are diverse 2,5-dihydro-1,2,4-oxadiazoles (>40 examples, up to 95% yield). This method does not require an external reductant to reduce nitroarenes, nor does it employ nitrosoarenes, which are often used in N–O cycloadditions. Instead, it is proposed that the 2-azaallyl anions, which behave as super electron donors (SEDs), deliver an electron to the nitroarene to generate a nitroarene radical anion. A downstream 2-azaallyl radical coupling with a newly formed nitrosoarene is followed by ring closure to afford the observed products. This proposed reaction pathway is supported by computational studies and experimental evidence. Overall, this method uses readily available materials, is green, and exhibits a broad scope.

On the electronic structure of a dianion, a radical anion, and a neutral biradical (HB)11CCCC(BH)11 carborane dimer

2009 ◽  
Vol 912 (1-3) ◽  
pp. 13-20 ◽  
Author(s):  
Josep M. Oliva ◽  
Luis Serrano-Andrés ◽  
Zdeněk Havlas ◽  
Josef Michl
Keyword(s):  
Electronic Structure ◽  
Radical Anion

Sulfonamide vs. sulfonimide: tautomerism and electronic structure analysis of N-heterocyclic arenesulfonamides

2017 ◽  
Vol 41 (16) ◽  
pp. 8118-8129 ◽  
Author(s):  
Sumit S. Chourasiya ◽  
Dhara R. Patel ◽  
C. M. Nagaraja ◽  
Asit K. Chakraborti ◽  
Prasad V. Bharatam
Keyword(s):  
Electronic Structure ◽  
Structure Analysis ◽  
Computational Studies

Experimental and computational studies suggest a preference toward the sulfonimide tautomer in N-heterocyclic arenesulfonamide.

Electronic structure of 1,3-dinitrobenzene radical anion: A multiconfigurational quantum chemical study

2005 ◽  
Vol 54 (12) ◽  
pp. 2735-2737 ◽  
Author(s):  
M. N. Mikhailov ◽  
A. S. Mendkovich ◽  
M. B. Kuz’minskii ◽  
V. A. Kapranov ◽  
A. I. Rusakov
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Radical Anion ◽  
Quantum Chemical Study ◽  
Chemical Study

scholarly journals Imido Cobalt Complexes with Imidyl Character

2021 ◽  
Author(s):  
alexander Reckziegel ◽  
Manjinder Kour ◽  
Beatrice Battistella ◽  
Stefan Mebs ◽  
Katrin Beuthert ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Spin Density ◽  
High Spin ◽  
Bond Activation ◽  
High Spin State ◽  
Cobalt Complexes ◽  
Spectroscopic Methods ◽  
Computational Studies ◽  
Ancillary Ligand ◽  
Unpaired Spin

We report on the synthesis of a variety of trigonal imido cobalt complexes [Co(NAryl)L<sub>2</sub>)<sup>–</sup>, (L = N(Dipp)SiMe<sub>3</sub>), Dipp = 2,6-diisopropylphenyl) bearing very long Co–NAryl bonds of around 1.75 Å. The electronic structure was interrogated using a variety of physical and spectroscopic methods indicating the first authenticated examples of cobalt bound imidyl species. Computational studies corroborate these findings and reveal that the high-spin state of these complexes gives rise to unpaired spin-density on the imide nitrogen and leads to its imidyl character. Obtained complexes are capable of intermolecular H atom abstraction from C–H bonds that yields the corresponding cobalt amides. Exchange of the Dipp-substituent on the imide by the smaller mesityl function (2,4,6-trimethylphenyl) effectuates the unexpected Me<sub>3</sub>Si shift from the ancillary ligand set to the imide nitrogen, followed by intramolecular C–H bond activation.<br>

scholarly journals Spectroscopic and computational studies of nitrile hydratase: insights into geometric and electronic structure and the mechanism of amide synthesis

2015 ◽  
Vol 6 (11) ◽  
pp. 6280-6294 ◽  
Author(s):  
Kenneth M. Light ◽  
Yasuaki Yamanaka ◽  
Masafumi Odaka ◽  
Edward I. Solomon
Keyword(s):  
Electronic Structure ◽  
Nitrile Hydratase ◽  
Computational Studies ◽  
Amide Synthesis

In addition to its activation of coordinated nitriles, nitrile hydratase utilizes a coordinated sulfenate ligand as a well-oriented nucleophile to form a five-membered intermediate which subsequently undergoes attack by H2O to ultimately form the amide product.

Spectroscopic and Computational Studies of Ni Superoxide Dismutase:  Electronic Structure Contributions to Enzymatic Function

2005 ◽  
Vol 127 (15) ◽  
pp. 5449-5462 ◽  
Author(s):  
Adam T. Fiedler ◽  
Peter A. Bryngelson ◽  
Michael J. Maroney ◽  
Thomas C. Brunold
Keyword(s):  
Superoxide Dismutase ◽  
Electronic Structure ◽  
Computational Studies ◽  
Enzymatic Function
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