Theoretical study on the kinetics and thermodynamics of H‐atom abstractions from tetramethylsilane‐related species

2021 ◽  
Author(s):  
Shan Zhu ◽  
Chong‐Wen Zhou
Keyword(s):  
Related Species ◽  
Theoretical Study ◽  
Kinetics And Thermodynamics

Theoretical study of the adsorption of urea related species on Pt(100) electrodes

2001 ◽  
Vol 471 (1-3) ◽  
pp. 151-162 ◽  
Author(s):  
Maite Garcı́a-Hernández ◽  
Uwe Birkenheuer ◽  
Anguang Hu ◽  
Francesc Illas ◽  
Notker Rösch
Keyword(s):  
Related Species ◽  
Theoretical Study

scholarly journals Neutral Rhenadicarbaboranes with Re(CO)2(NO) Vertices: A Theoretical Study of Building Blocks for Rhenacarborane-Based Drug Delivery Agents

Molecules ◽  
2019 ◽  
Vol 25 (1) ◽  
pp. 110 ◽  
Author(s):  
Amr A. A. Attia ◽  
Alexandru Lupan ◽  
Radu Silaghi-Dumitrescu ◽  
R. Bruce King
Keyword(s):  
Drug Delivery ◽  
Density Functional Theory ◽  
Carbon Atom ◽  
Related Species ◽  
Density Functional ◽  
Theoretical Study ◽  
Building Blocks ◽  
Rhenium Atom ◽  
Functional Theory

The rhenadicarbaborane carbonyl nitrosyls (C2Bn−3Hn−1)Re(CO)2(NO), (n = 8 to 12), of interest in drug delivery agents based on the experimentally known C2B9H11Re(CO)2(NO) and related species, have been investigated by density functional theory. The lowest energy structures of these rhenadicarbaboranes are all found to have central ReC2Bn−3 most spherical closo deltahedra in accord with their 2n + 2 Wadean skeletal electrons. Carbon atoms are found to be located preferentially at degree 4 vertices in such structures. Furthermore, rhenium atoms are preferentially located at a highest degree vertex, typically a vertex of degree 5. Only for the 9-vertex C2B6H8Re(CO)2(NO) system are alternative isocloso deltahedral isomers found within ~8 kcal/mol of the lowest energy closo isomer. Such 9-vertex isocloso structures provide a degree 6 vertex for the rhenium atom flanked by degree 4 vertices for each carbon atom.

Theory of chemical bonds in metalloenzymes. IX. Theoretical study on the active site of the ribonucleotide reductase and the related species

2007 ◽  
Vol 107 (15) ◽  
pp. 3250-3265 ◽  
Author(s):  
Mitsuo Shoji ◽  
Hiroshi Isobe ◽  
Yu Takano ◽  
Yasutaka Kitagawa ◽  
Shusuke Yamanaka ◽  
...  
Keyword(s):  
Ribonucleotide Reductase ◽  
Active Site ◽  
Related Species ◽  
Theoretical Study ◽  
Chemical Bonds ◽  
Theory Of Chemical Bonds

A theoretical study of trimethylsilyl radical and related species

1984 ◽  
Vol 3 (2) ◽  
pp. 299-305 ◽  
Author(s):  
Frank K. Cartledge ◽  
Raymond V. Piccione
Keyword(s):  
Related Species ◽  
Theoretical Study
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