scholarly journals Sulfenamides as Building Blocks for Efficient Disulfide-Based Self-Healing Materials. A Quantum Chemical Study

ChemistryOpen ◽  
2018 ◽  
Vol 7 (3) ◽  
pp. 248-255 ◽  
Author(s):  
Fernando Ruipérez ◽  
Maialen Galdeano ◽  
Ekiñe Gimenez ◽  
Jon M. Matxain
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Building Blocks ◽  
Chemical Study ◽  
Self Healing

scholarly journals Enstatite (MgSiO3) and forsterite (Mg2SiO4) monomers and dimers: highly detectable infrared and radioastronomical molecular building blocks

2019 ◽  
Vol 492 (1) ◽  
pp. 276-282 ◽  
Author(s):  
E Michael Valencia ◽  
Charlie J Worth ◽  
Ryan C Fortenberry
Keyword(s):  
Small Molecules ◽  
Quantum Chemical ◽  
Spectroscopic Data ◽  
Dipole Moments ◽  
Quantum Chemical Study ◽  
Building Blocks ◽  
Chemical Study ◽  
High Energy ◽  
Molecular Building Blocks ◽  
High Level

ABSTRACT Isolated MgSiO3 and Mg2SiO4 molecules are shown here to exhibit bright infrared (IR) features that fall close to unattributed astronomical lines observed toward objects known to possess crystalline enstatite and forsterite, minerals of the same respective empirical formulae. These molecules are therefore tantalizing candidates for explaining the origin of such features. Furthermore, the C2v monomer minima of each formula set have dipole moments on the order of 10.0 D or larger making them desirable candidates for radioastronomical observation as enabled through rotational spectroscopic data further provided in this high-level CCSD(T)-F12/cc-pVTZ-F12 quantum chemical study. Astrophysical detection of these molecules could inform the build-up pathways for creating nanocrystals from small molecules in protoplanetary discs or could show the opposite in explaining the destruction of enstatite and forsterite minerals in supernovae events or other high-energy stellar processes. This work also shows that the lowest energy isomers for molecules containing the geologically necessary elements Mg and Si have oxygen bonded between any of the other heavier elements making oxygen the glue for pre-mineralogic chemistry.

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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