A DFT and HF quantum chemical study of the tin nanocluster [(RSn)12O14(OH)6]2+ and its interactions with anions and neutral nucleophiles: confrontation with experimental data

2002 ◽  
Vol 26 (9) ◽  
pp. 1108-1117 ◽  
Author(s):  
Ricardo Vivas-Reyes ◽  
Frank De Proft ◽  
Paul Geerlings ◽  
Monique Biesemans ◽  
Rudolph Willem ◽  
...  
Keyword(s):  
Experimental Data ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

Association of radical anions with alkali metal cations; II. Quantum-chemical study of the associates of glyoxal, nitrobenzene and fluorenone with lithium

1980 ◽  
Vol 45 (2) ◽  
pp. 351-359 ◽  
Author(s):  
Stanislav Miertuš ◽  
Ondrej Kyseľ ◽  
Pavol Mach
Keyword(s):  
Experimental Data ◽  
Quantum Chemical ◽  
Hyperfine Splitting ◽  
Ion Pairs ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Radical Anions ◽  
Alkali Metal Cations ◽  
Conjugated Molecules ◽  
Energy Ratios

Some radical anions (glyoxal, fluorenone and nitrobenzene) were investigated by the modified LHP method. The calculated effects of cations (in ion pairs) and the effect of the polarity of the medium on energy ratios, conformation, hyperfine splitting constants and electronic spectra in the systems agree well with the available experimental data. It seems that the proposed modified LHP method can be useful in the study of ion-radical systems derived from larger conjugated molecules.

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.

Invariant and Variable Supramolecular Self-Assembly in 6-Substituted Uracil Derivatives: Insights from X-ray Structures and Quantum Chemical Study

2021 ◽  
Author(s):  
Lamya H. Al-Wahaibi ◽  
Sai Ramya Sree Bysani ◽  
Samar S. Tawfik ◽  
Mohammed S. M. Abdelbaky ◽  
Santiago Garcia-Granda ◽  
...  
Keyword(s):  
Self Assembly ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
X Ray ◽  
Uracil Derivatives
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