Enhanced Hydrogen Bonding of Water to Diels-Alder Transition States. Ab Initio Evidence

1994 ◽  
Vol 59 (4) ◽  
pp. 803-805 ◽  
Author(s):  
James F. Blake ◽  
Dongchul Lim ◽  
William L. Jorgensen
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Transition States ◽  
Diels Alder

Ab Initio Study of Solvent Effects on Rate of 1,3-Dipolar Cycloadditions of Benzonitrile Oxide and Various Dipolarophiles

2003 ◽  
Vol 2003 (2) ◽  
pp. 91-95 ◽  
Author(s):  
E. Rajaeian ◽  
M. Monajjemi ◽  
M.R. Gholami
Keyword(s):  
Hydrogen Bonding ◽  
Oxygen Atom ◽  
Water Molecule ◽  
Ab Initio ◽  
Solvent Effects ◽  
Transition States ◽  
Molecular Orbital Calculations ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Dipolar Cycloadditions

Ab initio molecular orbital calculations have been used to investigate the structures and the transition states of 1,3-dipolar cycloadditions between benzonitrile oxide with ethylene, cyclopentene, acrylonitrile and tetracyanoethylene in heptane and water: calculations reveal enhanced hydrogen bonding of a water molecule to the transition states for the cycloaddition 1,3-dipolar of reaction of benzonitrile oxide with cyclopentene, the optimal interaction energies being 0.7 kcal/mol more favourable for hydrogen bonding to the oxygen atom in the transition states than for the reactants.

Ab initio and semiempirical corroboration of the observed stereoselectivity in the transannular Diels-Alder reaction leading to steroids

Tetrahedron ◽  
1998 ◽  
Vol 54 (34) ◽  
pp. 10089-10110 ◽  
Author(s):  
Michel Couturier ◽  
Yves L Dory ◽  
Daniel Fortin ◽  
Alain Rouillard ◽  
Pierre Deslongchamps
Keyword(s):  
Ab Initio ◽  
Alder Reaction ◽  
Diels Alder ◽  
Diels Alder Reaction

N-Heterocyclic Carbenes and Parent Cations: Acidity, Nucleophilicity, Stability, and Hydrogen Bonding-Electrochemical Study and Ab Initio Calculations

2016 ◽  
Vol 3 (7) ◽  
pp. 1133-1141 ◽  
Author(s):  
Marta Feroci ◽  
Isabella Chiarotto ◽  
Francesca D'Anna ◽  
Fabrizio Gala ◽  
Renato Noto ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Heterocyclic Carbenes ◽  
Electrochemical Study
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