Experimental and quantum chemical study оn the DNA/protein binding and the biological activity of a rhodium(iii) complex with 1,2,4-triazole as an inert ligand

2020 ◽  
Vol 49 (26) ◽  
pp. 9070-9085 ◽  
Author(s):  
Angelina Petrović ◽  
Marko Živanović ◽  
Ralph Puchta ◽  
Dušan Ćoćić ◽  
Andreas Scheurer ◽  
...  
Keyword(s):  
Biological Activity ◽  
Protein Binding ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Donor Ligand ◽  
Nitrogen Donor Ligand ◽  
Nitrogen Donor

A rhodium(iii) complex with 1,2,4-triazole and a pincer type nitrogen-donor ligand was synthesized, and its interaction with biomolecules was examined.

scholarly journals Nitrogen donor ligand for capping ZnS quantum dots: a quantum chemical and toxicological insight

RSC Advances ◽  
2019 ◽  
Vol 9 (49) ◽  
pp. 28510-28524 ◽  
Author(s):  
Vivek Pandey ◽  
Vinay Kumar Tripathi ◽  
Keshav Kumar Singh ◽  
Tejasvi Bhatia ◽  
Nitesh Kumar Upadhyay ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
Quantum Chemical ◽  
Donor Ligand ◽  
Sensor Development ◽  
Nitrogen Donor Ligand ◽  
Optical And Electronic Properties ◽  
Nitrogen Donor

Nanoparticles having strong optical and electronic properties are the most widely used materials in sensor development.

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

A topological quantum-chemical study of the chemisorption of carbon monoxide on the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir

1990 ◽  
Vol 55 (8) ◽  
pp. 1907-1919
Author(s):  
Jiří Pancíř ◽  
Ivana Haslingerová
Keyword(s):  
Carbon Monoxide ◽  
Quantum Chemical ◽  
Co Adsorption ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Dissociative Chemisorption ◽  
Frontier Orbitals ◽  
Surface Sites ◽  
Charged Surfaces ◽  
Topological Quantum

A semiempirical quantum-chemical topological method is applied to the study of the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir and the nondissociative as well as dissociative chemisorption of carbon monoxide on them. On Ni, dissociative chemisorption is preferred to linear capture, whereas on Pd and Pt, linear capture is preferred although dissociative chemisorption is also feasible. On Rh and, in particular, on Ir, dissociative chemisorption is energetically prohibited. The high dissociative ability of the Ni surface can be ascribed to a rather unusual charge alteration and to the degeneracy of the frontier orbitals. Negative charges at the surface level are only found on the Ni and Pt surfaces whereas concentration of positive charges is established on the Rh and Ir surfaces; the Pd surface is nearly uncharged. Metals with negatively charged surfaces seem to be able to dissociate molecules of carbon monoxide. It is demonstrated that CO adsorption can take place on all metal surface sites, most effectively in the valley of the step. In all the cases studied, the attachment to the surface is found to be energetically more favourable for the carbon than for the oxygen.

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