Hydrogen abstraction from n-butanol by the methyl radical: high level ab initio study of abstraction pathways and the importance of low energy rotational conformers

2012 ◽  
Vol 14 (27) ◽  
pp. 9615 ◽  
Author(s):  
D. Katsikadakos ◽  
Y. Hardalupas ◽  
A. M. K. P. Taylor ◽  
P. A. Hunt
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Low Energy ◽  
Ab Initio Study ◽  
Methyl Radical ◽  
High Level

Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H2+ Alkenyl Reaction Class

2007 ◽  
Vol 111 (11) ◽  
pp. 2156-2165 ◽  
Author(s):  
Lam K. Huynh ◽  
Sylwester Panasewicz ◽  
Artur Ratkiewicz ◽  
Thanh N. Truong
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Ab Initio Study ◽  
Kinetics Of

Heats of Formation of 1,3,5,7-Cyclooctatetraene and Bicyclo[4.2.0]octa-2,4,7-triene. A High-Level ab Initio Study

1998 ◽  
Vol 102 (26) ◽  
pp. 4949-4951 ◽  
Author(s):  
O. Castaño ◽  
R. Notario ◽  
R. Gomperts ◽  
J.-L. M. Abboud ◽  
R. Palmeiro ◽  
...  
Keyword(s):  
Ab Initio ◽  
Heats Of Formation ◽  
Ab Initio Study ◽  
High Level

Homolytic Substitution at Phosphorus: An Ab initio Study of the Reaction of Hydrogen Atom and Methyl Radical With Phosphine and Methylphosphine

1995 ◽  
Vol 48 (2) ◽  
pp. 175 ◽  
Author(s):  
CH Schiesser ◽  
LM Wild
Keyword(s):  
Hydrogen Atom ◽  
Ab Initio ◽  
Phosphorus Atom ◽  
Methyl Radical ◽  
Orbital Theory ◽  
Energy Barriers ◽  
Radical Intermediates ◽  
Phosphoranyl Radical ◽  
High Level ◽  
Homolytic Substitution

Homolytic substitution reactions of hydrogen atom and methyl radical at the phosphorus atom in phosphine and methylphosphine have been examined by high-level ab initio molecular orbital theory. MP4SDTQ/6-31G**//MP2(FC)/6-31G** calculations predict that free-radical attack at the phosphorus atom in phosphines is facile, with energy barriers of 14-33 kJ mol-1 and likely to involve hypervalent phosphoranyl radical intermediates. These intermediates, in turn, are found to have dissociative energy barriers of 10-31 kJ mol-1, depending on leaving group, and are unlikely to undergo pseudorotation prior to dissociation. MP5/6-31G**//MP2/6-31G** calculations indicate that permutational isomerism of phosphoranyl radical is likely to involve barriers of 145 and 127 kJ mol-1 for mechanisms involving transition states of D4h and C4v symmetry respectively.

High Level ab Initio Study of Thermal 1,3-Sigmatropic Shift in CH2CHCH2X with X = BH2, NH2, and CH3

2002 ◽  
Vol 106 (23) ◽  
pp. 5709-5715 ◽  
Author(s):  
Jun Yong Choi ◽  
Chang Kon Kim ◽  
Chan Kyung Kim ◽  
Ikchoon Lee
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Sigmatropic Shift ◽  
High Level
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