A DFT Study of the Boulton−Katritzky Rearrangement of (5R)-4-Nitrosobenz[c]isoxazole and Its Anion:  Pseudopericyclic Reactions with Aromatic Transition States

2004 ◽  
Vol 69 (21) ◽  
pp. 7013-7017 ◽  
Author(s):  
Angeles Peña-Gallego ◽  
Jesús Rodríguez-Otero ◽  
Enrique M. Cabaleiro-Lago
Keyword(s):  
Transition States ◽  
Dft Study

A DFT Study of Transition States for C−H Activation on the Ru(0001) Surface†

2000 ◽  
Vol 104 (14) ◽  
pp. 3364-3369 ◽  
Author(s):  
I. M. Ciobîcǎ ◽  
F. Frechard ◽  
R. A. van Santen ◽  
A. W. Kleyn ◽  
J. Hafner
Keyword(s):  
Transition States ◽  
Dft Study

Adsorption of 2-vinyl thiophene on Si(100)2 × 1: A van Der Waals corrected DFT study

2015 ◽  
Vol 14 (02) ◽  
pp. 1550011 ◽  
Author(s):  
Marilena Carbone
Keyword(s):  
Density Functional Theory ◽  
Double Bond ◽  
Aromatic Ring ◽  
Density Functional ◽  
Monomer Unit ◽  
Van Der Waals ◽  
Transition States ◽  
Dft Study ◽  
Functional Theory ◽  
Transition Energies

Oligo- and polythiophenes on surfaces play a fundamental role in building molecular circuits and organic-based electronics and may be assembled via interaction of the monomer units with the surface. In this framework, the nature of interaction of 2-vinyl thiophene (2VTP), a conjugated heteroaromatic monomer unit, with the Si (100) surface was studied by means of density functional theory (DFT). In particular, structural optimizations were performed comparing the effects of the inclusion of van der Waals (VdW) forces. It came out that the adsorption through the double bond is energetically favored, if VdW forces are included, whereas the adsorption through both aromatic ring and double bond simultaneously is more stable, if they are excluded. Physisorbed states were singled out and the barriers between two of them and the corresponding chemisorbed states were calculated along with the imaginary frequencies of the transition states. Also the transition energies have different values if the VdW forces are included.

A DFT Study on Transition States of Inhibition of Oxidation by α‐Tocopherol

2020 ◽  
Vol 5 (29) ◽  
pp. 9184-9194
Author(s):  
Shinichi Yamabe ◽  
Noriko Tsuchida ◽  
Shoko Yamazaki
Keyword(s):  
Transition States ◽  
Dft Study

Frontier orbitals and transition states in the oxidation and degradation ofl-ascorbic acid: a DFT study

2015 ◽  
Vol 13 (13) ◽  
pp. 4002-4015 ◽  
Author(s):  
Shinichi Yamabe ◽  
Noriko Tsuchida ◽  
Shoko Yamazaki ◽  
Shigeyoshi Sakaki
Keyword(s):  
Ascorbic Acid ◽  
Dft Calculations ◽  
Hydroxyl Radicals ◽  
Water Clusters ◽  
Transition States ◽  
Dft Study ◽  
Reaction Paths ◽  
Frontier Orbitals

DFT calculations were carried out to investigate reaction paths ofl-ascorbic acid, hydroxyl radicals and water clusters up to threonic, oxalic, xylonic and lyxonic acids.

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