DFT Study of the Transition States and Products of Methyl Radical Addition to Olefins Coordinated in an Asymmetrical Mode to [Cp2Zr(OtBu)]+: Predictions of Reversed Regioselectivities Compared to the Noncoordinated Reactions

2009 ◽  
Vol 28 (22) ◽  
pp. 6469-6479 ◽  
Author(s):  
Faraj Hasanayn ◽  
Mohammed S. El-Makkaoui
Keyword(s):  
Transition States ◽  
Radical Addition ◽  
Dft Study ◽  
Methyl Radical ◽  
Asymmetrical Mode

Comparison of the Kinetics and Thermodynamics for Methyl Radical Addition to CC, CO, and CS Double Bonds

2004 ◽  
Vol 126 (6) ◽  
pp. 1732-1740 ◽  
Author(s):  
David J. Henry ◽  
Michelle L. Coote ◽  
Rodolfo Gómez-Balderas ◽  
Leo Radom
Keyword(s):  
Radical Addition ◽  
Double Bonds ◽  
Methyl Radical ◽  
Kinetics And Thermodynamics

Theoretical Study of the Kinetics and Mechanism of the Thermal Decomposition of 3-Oxetanone in the Gas Phase

2017 ◽  
Vol 42 (1) ◽  
pp. 36-43 ◽  
Author(s):  
Mohammad Khavani ◽  
Javad Karimi
Keyword(s):  
Thermal Decomposition ◽  
Carbon Monoxide ◽  
Ethylene Oxide ◽  
Gas Phase ◽  
Transition States ◽  
Decomposition Reaction ◽  
Kinetics And Mechanism ◽  
Methyl Radical ◽  
Decomposition Products ◽  
Concerted Mechanism

The kinetics and mechanism of the thermal decomposition reaction of 3-oxetanone in the gas phase were studied using quantum chemical calculations. The major products of this reaction are formaldehyde, ketene, carbon monoxide, ethylene oxide, ethylene and methyl radical. Formaldehyde, ketene, carbon monoxide and ethylene oxide are the initial decomposition products and other species are the products of ethylene oxide decomposition. The results of B3LYP and QCISD(T) calculations reveal that thermal decomposition of 3-oxetanone to ethylene oxide and carbon monoxide is more probable than to formaldehyde and ketene from an energy viewpoint. Moreover, quantum theory of atoms in molecules and natural bond orbital analysis indicate that 3-oxetanone decomposition to formaldehyde, ketene, carbon monoxide and ethylene occurs via a concerted mechanism and bonds that are involved in the transition states have a covalent character. Moreover, the calculated changes in bond lengths in the transition states reveal that bond breaking and new bond formation occur asynchronously in a concerted mechanism.

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

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
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