An ab initio molecular orbital study of organic reactions. The energy, charge, and spin decomposition analyses at the transition state and along the reaction pathway

1978 ◽  
Vol 100 (6) ◽  
pp. 1666-1672 ◽  
Author(s):  
Shigeru Nagase ◽  
Keiji Morokuma
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Reaction Pathway ◽  
Energy Charge ◽  
Organic Reactions ◽  
Molecular Orbital Study ◽  
Orbital Study

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.

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