A DFT study on the self-coupling reactions of the three isomeric semiquinone radicals

2010 ◽  
Vol 958 (1-3) ◽  
pp. 106-115 ◽  
Author(s):  
Abdallah Alsoufi ◽  
Mohammednoor Altarawneh ◽  
Bogdan Z. Dlugogorski ◽  
Eric M. Kennedy ◽  
John C. Mackie
Keyword(s):  
The Self ◽  
Dft Study ◽  
Coupling Reactions ◽  
Semiquinone Radicals

DFT Study on the Intermolecular Substrate-mediated Interaction Energy in the Self-assembly of Alkanethiols on Silver

2006 ◽  
Vol 19 (5) ◽  
pp. 406-410 ◽  
Author(s):  
Rong Xie ◽  
Tian-jing He ◽  
Li He ◽  
Dong-ming Chen ◽  
Fan-chen Liu
Keyword(s):  
Interaction Energy ◽  
Self Assembly ◽  
The Self ◽  
Dft Study

An Experimental Raman and Theoretical DFT Study on the Self-Association of Acrylonitrile

2007 ◽  
Vol 111 (5) ◽  
pp. 793-804 ◽  
Author(s):  
Jose M. Alía ◽  
Howell G. M. Edwards ◽  
W. Ronald Fawcett ◽  
Thomas G. Smagala
Keyword(s):  
The Self ◽  
Dft Study ◽  
Self Association

Electron Spin Resonance Study of the Self-disproportionation of some Semiquinone Radicals in Solution

1972 ◽  
Vol 50 (18) ◽  
pp. 3052-3057 ◽  
Author(s):  
S. K. Wong ◽  
W. Sytnyk ◽  
J. K. S. Wan
Keyword(s):  
Electron Spin Resonance ◽  
Electron Spin ◽  
The Self ◽  
Electron Spin Resonance Study ◽  
Radical Anions ◽  
Electron Polarization ◽  
Semiquinone Radicals ◽  
Spin Resonance ◽  
Rate Of Decay ◽  
Spin Resonance Study

The photolysis of 1,4-benzoquinone, duroquinone, and 1,4-naphthoquinone in isopropanol and in dioxane leads to the observation of e.s.r. spectra of the corresponding semiquinone radicals. The rates of the self-disproportionation of these radicals were measured by the rotating-sector technique. In the case of 1,4-naphthoquinone, unexpected e.s.r. emission was initially observed by photochemically induced dynamic electron polarization of the semiquinone radicals. Photolysis of anthraquinone in isopropanol gives e.s.r. spectra of the anthrasemiquinone radical anions. Their rate of decay was measured and a mechanism for the decay was suggested. The neutral anthrasemiquinone radical, however, was observed when photolyzed in dioxane.

scholarly journals A DFT Study on Selected Physical Organic Aspects of the Fischer Carbene Intermediates [(M(CO)4(C(OMe)Me)]

2010 ◽  
Vol 7 (2) ◽  
pp. 437-444 ◽  
Author(s):  
Tareq Irshaidat
Keyword(s):  
Structural Parameters ◽  
Dft Study ◽  
Free Form ◽  
Orbital Interaction ◽  
Coupling Reactions ◽  
Fischer Carbene ◽  
Agostic Interaction ◽  
Physical Organic ◽  
Fischer Carbenes ◽  
Shed Light

Fischer carbenes are important starting materials for C-C bond formation via coupling reactions between carbene and wide variety of substituted alkenes or alkynes. This DFT study shed light on unique fundamental organic/organometallic aspects for the C(OMe)Me carbene in the free form and in case of bonding with M(CO)4(M= Cr, Mo, W). The data illustrate that the structures of the title intermediates include a unique structure stabilizing intramolecular M…C-H interaction (agostic interaction). This conclusion was made based on calculated NMR data (for carbon and hydrogen), structural parameters, energy calculations of conformers (C-C conformation), selected IR stretching frequencies (C-O, C-C, and C-H), and atomic charges. The agostic interaction is most efficient in case of chromium and in general is described as an overlap between the σ-bond electron pair of C-H with an empty d-orbital of the metal. These characterized examples are new addition to the orbital interaction theory.

Mechanism of the self-condensation of GlcNH2: insights from in situ NMR spectroscopy and DFT study

2017 ◽  
Vol 202 ◽  
pp. 420-429 ◽  
Author(s):  
Lingyu Jia ◽  
Xingchen Liu ◽  
Yan Qiao ◽  
Christian Marcus Pedersen ◽  
Zhenzhou Zhang ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
The Self ◽  
Dft Study ◽  
In Situ Nmr Spectroscopy ◽  
In Situ Nmr

Structure of the self-trapped hole in the NaCl crystal: An ab initio periodic HF/DFT study

2009 ◽  
Vol 129 (12) ◽  
pp. 1937-1940 ◽  
Author(s):  
A.Yu. Kuznetsov ◽  
A.B. Sobolev ◽  
A.S. Makarov ◽  
M.A. Botov
Keyword(s):  
Ab Initio ◽  
The Self ◽  
Dft Study
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