scholarly journals Experimental and Computational Study of the Structural and Electronic Properties of FeII(2,2′-bipyridine)(mes)2and [FeII(2,2′-bipyridine)(mes)2]−, a Complex Containing a 2,2′-Bipyridyl Radical Anion

2010 ◽  
Vol 49 (13) ◽  
pp. 6160-6171 ◽  
Author(s):  
Mark Irwin ◽  
Rhiannon K. Jenkins ◽  
Mark S. Denning ◽  
Tobias Krämer ◽  
Fernande Grandjean ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Radical Anion ◽  
Computational Study ◽  
Structural And Electronic Properties

scholarly journals Computational Study of some Double Headed Acyclo-C-Nucleosides

2015 ◽  
Vol 61 ◽  
pp. 1-11
Author(s):  
Sarah Amara ◽  
Noureddine Tchouar ◽  
Salah Belaidi
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Computational Study ◽  
Experimental Studies ◽  
Functional Theory ◽  
Hartree Fock ◽  
Structural And Electronic Properties ◽  
Semi Empirical

In the present paper we have a focus in a study of theoretical characterization of three double headed acyclo-C-nucleosides, which are a recent target of experimental studies. The structural and electronic properties of double headed acyclo-C-nucleosides, 1,4-bis (3-mercapto-1H-1,2,4-triazol-5-yl) butane-1,2,3,4-tetrol, 1,4-bis (4-amino-5-mercapto-4H-1,2,4-triazol-3-yl) butane-1,2,3,4-tetrol and 5,5'-(1,2,3,4-tetrahydroxybutane-1,4-diyl) bis (1,3,4-oxadiazole-2(3H)-thione), have been investigated theoretically by performing semi-empirical molecular orbital, ab initio Hartree-Fock (HF) and Density Functional Theory (DFT) calculations. Geometries of the three molecules are optimized at the level of Austin Model 1 (AM1). The electronic properties and relative energies of the molecules have been calculated by HF and DFT in the ground state.

Structural and electronic properties of covalently functionalized 2-aminoethoxy-metallophthalocyanine–graphene hybrid materials: a computational study

RSC Advances ◽  
2015 ◽  
Vol 5 (104) ◽  
pp. 85730-85740 ◽  
Author(s):  
Pabitra Narayan Samanta ◽  
Kalyan Kumar Das
Keyword(s):  
Electronic Properties ◽  
Graphene Sheet ◽  
Hybrid Materials ◽  
Computational Study ◽  
Covalent Grafting ◽  
Structural And Electronic Properties ◽  
Hybrid Complexes

A computational study has been made on graphene based hybrid complexes formed by the covalent grafting of 2-aminoethoxy-metallophthalocyanine on a graphene sheet.

Structural and Electronic Properties of Highly Conducting Dicyanoquinonediimine (DCNQI) Radical Anion Salts

1990 ◽  
pp. 325-334 ◽  
Author(s):  
P. Erk ◽  
S. Hünig ◽  
J. U. von Schütz ◽  
H.-P. Werner ◽  
H. C. Wolf ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Radical Anion ◽  
Structural And Electronic Properties
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