Quantum Chemical Study on UV−vis Spectra of Microhydrated Iodine Dimer Radical Anion

2010 ◽  
Vol 114 (2) ◽  
pp. 721-724 ◽  
Author(s):  
A. K. Pathak ◽  
T. Mukherjee ◽  
D. K. Maity
Keyword(s):  
Quantum Chemical ◽  
Radical Anion ◽  
Quantum Chemical Study ◽  
Chemical Study

Electronic structure of 1,3-dinitrobenzene radical anion: A multiconfigurational quantum chemical study

2005 ◽  
Vol 54 (12) ◽  
pp. 2735-2737 ◽  
Author(s):  
M. N. Mikhailov ◽  
A. S. Mendkovich ◽  
M. B. Kuz’minskii ◽  
V. A. Kapranov ◽  
A. I. Rusakov
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Radical Anion ◽  
Quantum Chemical Study ◽  
Chemical Study

Study of the Electrochemically Initiated Cyanomethylation of Azomethines by Means of the MNDO and AM1 Semiempirical Methods

1995 ◽  
Vol 60 (12) ◽  
pp. 2028-2038
Author(s):  
Jaromír Toušek ◽  
Jaro Komenda ◽  
Ulrich Hess
Keyword(s):  
Quantum Chemical ◽  
Radical Anion ◽  
Main Product ◽  
Reaction Path ◽  
Activation Enthalpy ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Stationary Points ◽  
Semiempirical Methods ◽  
Reaction Step

The semiempirical methods (MNDO and AM1) have been used in the quantum chemical study of electrochemically initiated cyanomethylation of azomethines. Reaction steps leading to the main product of the studied reaction, β-aminonitrile, have been described. The stationary points on the reaction path have been found and the activation enthalpies of reaction steps have been determined. Three possible mechanisms for the abstraction of a proton from acetonitrile have been described (by azomethine radical anion, by β-aminonitrile anion, and by hydrogenated azomethine anion). At the MNDO level, the abstraction of a proton by azomethine radical anion has the highest activation enthalpy (∆H = 197 kJ mol-1) and the abstraction of a proton by hydrogenated azomethine anion has the lowest activation enthalpy (∆H = 146 kJ mol-1). The activation enthalpy of the next reaction step (the reaction of acetonitrile anion with azomethine) is low compared to the activation enthalpies of the previous reation steps (∆H= 12 kJ mol-1).

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.

Sign in / Sign up

Export Citation Format

Share Document