Geometrical and kinetic isotope effects on SN2 chemical reactions using multi-component molecular orbital method

2011 ◽  
Vol 975 (1-3) ◽  
pp. 138-141 ◽  
Author(s):  
Yoko Kikuta ◽  
Takayoshi Ishimoto ◽  
Umpei Nagashima
Keyword(s):  
Molecular Orbital ◽  
Chemical Reactions ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Kinetic Isotope

Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method

2015 ◽  
Vol 11 (7) ◽  
pp. 3053-3064 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Takeshi Nagata ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura
Keyword(s):  
Molecular Orbital ◽  
Chemical Reactions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

AROMATIC SUBSTITUTION: PART VIII. SOME ASPECTS OF THE MECHANISM OF THE TSCHITSCHIBABIN REACTION

1965 ◽  
Vol 43 (4) ◽  
pp. 725-731 ◽  
Author(s):  
R. A. Abramovitch ◽  
F. Helmer ◽  
J. G. Saha
Keyword(s):  
Molecular Orbital ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Aromatic Substitution ◽  
Direct Amination ◽  
Detailed Mechanism ◽  
Methyl Group ◽  
Kinetic Isotope ◽  
Rule Out

The mechanism of the direct amination of pyridines is discussed in terms of both addition–elimination and elimination–addition pathways. The absence of deuterium kinetic isotope effects as well as the orientations observed in such reactions rule out the intervention of 2,3- or 2,6-dehydropyridines. The effect of a 3-methyl group upon the reactivities towards the amide ion of the various nuclear positions in pyridine has been determined. Predictions based on molecular orbital (m.o.) calculations are discussed in terms of the detailed mechanism of this reaction and of the orientations observed.

Kinetic Isotope Effects on Chemical Reactions

2009 ◽  
pp. 313-342 ◽  
Author(s):  
Max Wolfsberg ◽  
W. Alexander Van Hook ◽  
Piotr Paneth
Keyword(s):  
Chemical Reactions ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope
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