Theoretical study on the interaction of oxygen atom with C90 (D5h)

2012 ◽  
Vol 989 ◽  
pp. 33-38 ◽  
Author(s):  
Donglai Wang ◽  
Xin Wang ◽  
Xu Gao ◽  
Dongyan Hou
Keyword(s):  
Oxygen Atom ◽  
Theoretical Study

scholarly journals Theoretical Study of Sigmatropic Rearrangement of Cycloprop-2-en-1-ol and its Fluorine Derivatives: Pericyclic or Pseudopericyclic Character from NICS and LLPE

2019 ◽  
Vol 31 (3) ◽  
pp. 597-601
Author(s):  
A. Sangeetha ◽  
A. Thaminum Ansari ◽  
Jebakumar Jeevanandam ◽  
S. Jayaprakash
Keyword(s):  
Oxygen Atom ◽  
Gas Phase ◽  
Energy Barrier ◽  
Fluorine Atom ◽  
Theoretical Study ◽  
Lone Pair ◽  
Sigmatropic Rearrangement ◽  
Nucleus Independent Chemical Shift ◽  
Lone Pair Electron ◽  
Rearrangement Reaction

Sigmatropic rearrangement reaction of cycloprop-2-en-1-ol and its fluorine derivatives has been studied theoretically in gas phase and its energy barrier has been calculated. Nucleus-independent chemical shift (NICS) shows sigmatropic rearrangement of cycloprop-2-en-1-ol is pericyclic in nature whereas fluorine derivatives show pseudopericyclic and pericyclic nature. Substitution of fluorine atom at ring is found to increase the energy barrier for –OH migration, while substitution at oxygen atom reduces the barrier. To know the involvement of lone pair of electrons during the reaction, lone pair electron present on oxygen atom is locked by hydrogen bonding. CR-CCSD(T)/6-311+G** levels are used to study the reactions more accurately.

Theoretical Study of the Oxygen Atom Interaction with an FeSi(100) Surface

1987 ◽  
pp. 132-135 ◽  
Author(s):  
L. J. Rodríguez ◽  
F. Ruette ◽  
E. V. Ludeña ◽  
G. R. Castro ◽  
A. Hernández
Keyword(s):  
Oxygen Atom ◽  
Theoretical Study ◽  
Atom Interaction

Theoretical Study of Transition Probability for Oxygen Atom and Ions

2002 ◽  
Vol 71 (7) ◽  
pp. 1672-1675 ◽  
Author(s):  
Neng Wu Zheng ◽  
Tao Wang ◽  
Tao Zhou ◽  
Dong Xia Ma
Keyword(s):  
Oxygen Atom ◽  
Theoretical Study ◽  
Transition Probability
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