Ab initio molecular orbital studies on C2H5O+ and C2H4FO+: oxonium ion, carbocation, protonated aldehyde, and related transition-state structures

1993 ◽  
Vol 58 (21) ◽  
pp. 5816-5825 ◽  
Author(s):  
Charles W. Bock ◽  
Philip George ◽  
Jenny P. Glusker
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Transition State Structures

Ab initio molecular orbital study of simple 1,3-dipolar reactions

1976 ◽  
Vol 29 (3) ◽  
pp. 465 ◽  
Author(s):  
D Poppinger
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Transition States ◽  
Basis Sets ◽  
Molecular Orbital Calculations ◽  
Molecular Orbital Study ◽  
Orbital Study ◽  
Extended Basis ◽  
Optimized Geometries

Ab initio molecular orbital calculations with minimal and extended basis sets have been carried out for the 1,3-dipolar addition of fulminic acid to acetylene, ethylene, ethynamine and propynenitrile. Optimized geometries are reported for the transition states HCNO+C2H2, HCNO+C2H4, HCNO+ C2HNH2, for the adducts isoxazole and 2-isoxazoline, and for nitrosocyclopropene as a possible intermediate. The calculations indicate that (a) these 1,3-dipolar reactions are synchronous processes, (b) the geometry of the transition state is insensitive to substitution and (c) of the isomeric substituted adducts, 5-aminoisoxazole and isoxazole-4-carbonitrile should be formed preferentially.

The reliability of MINDO method for characterizing the transition state structures in radical addition reactions

1982 ◽  
Vol 47 (3) ◽  
pp. 802-808 ◽  
Author(s):  
Robert Ponec ◽  
Jaroslav Málek
Keyword(s):  
Hydrogen Atom ◽  
Transition State ◽  
Ab Initio ◽  
Radical Addition ◽  
Addition Reactions ◽  
Methyl Radical ◽  
Transition State Structures

The additions of the methyl radical and hydrogen atom to ethylene were chosen to test the reliability of MINDO method for predicting the transition state structures. It has been shown that the structures obtained at the level of the MINDO method differ markedly from the ab initio calculated structures.

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