Ab Initio Study of the Solvent Effects on the Singlet−Triplet Gap of Nitrenium Ions and Carbenes

1998 ◽  
Vol 102 (16) ◽  
pp. 2732-2738 ◽  
Author(s):  
Carlos Gonzalez ◽  
Albeiro Restrepo-Cossio ◽  
Manuel Márquez ◽  
Kenneth B. Wiberg ◽  
Michael De Rosa
Keyword(s):  
Ab Initio ◽  
Solvent Effects ◽  
Ab Initio Study ◽  
Nitrenium Ions

Ab Initio Study of the Reactions between a Series of Substituted Singlet Nitrenium Ions and Water

1999 ◽  
Vol 103 (31) ◽  
pp. 6191-6199 ◽  
Author(s):  
Manuel Marquez ◽  
Frank Marí ◽  
Carlos A. Gonzalez
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Nitrenium Ions

Ab initio study of solvent effects on the acetohydroxamic acid deprotonation processes

2006 ◽  
Vol 324 (2-3) ◽  
pp. 350-358 ◽  
Author(s):  
N. Mora-Diez ◽  
M.L. Senent ◽  
B. García
Keyword(s):  
Ab Initio ◽  
Solvent Effects ◽  
Acetohydroxamic Acid ◽  
Ab Initio Study

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.

scholarly journals Ab Initio Study of the Reactions between a Series of Substituted Singlet Nitrenium Ions and Water

2000 ◽  
Vol 104 (34) ◽  
pp. 8154-8154
Author(s):  
Manuel Marquez ◽  
Frank Mari ◽  
Carlos A. Gonzalez
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Nitrenium Ions

scholarly journals Ab Initio Study of the Reactions between a Series of Substituted Singlet Nitrenium Ions and Water

1999 ◽  
Vol 103 (44) ◽  
pp. 8908-8908
Author(s):  
Manuel Marquez ◽  
Frank Marí ◽  
Carlos A. Gonzalez
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Nitrenium Ions

An ab initio study of the H2O-mediated 1,3-hydrogen rearrangement in the isoelectric series: X, Y = CH2, NH, or O

1991 ◽  
Vol 69 (10) ◽  
pp. 1589-1599 ◽  
Author(s):  
Raymond A. Poirier ◽  
Dake Yu ◽  
Peter R. Surjan
Keyword(s):  
Ab Initio ◽  
Solvent Effects ◽  
Basis Set ◽  
Correlation Effects ◽  
Ab Initio Study ◽  
Reaction Field ◽  
Effect Of Solvent ◽  
Isoelectronic Series ◽  
Intramolecular Hydrogen ◽  
Hydrogen Rearrangement

Ab initio calculations are performed to investigate the effect of water on the 1,3-intramolecular hydrogen rearrangement in the [Formula: see text] isoelectronic series, for X, Y = CH2, NH or O, by modeling with a single H2O molecule. The geometries for the complexes are optimized at both the 3-21G and 6-31G** basis set levels. MP2 and some MP4 calculations are performed to take into account the correlation effects, and ZPV corrections are calculated at the MNDO level. The results show that the water molecule has a significant effect on the molecules in which hydrogen bonds can be formed or partially formed. The "solvent effects" are also examined using the self-consistent reaction-field (SCRF) approach. A combination of supermolecule and SCRF approach appears to work well at predicting the effect of solvent on relative stabilities and barriers. Key words: tautomerism, ab initio, 1,3-hydrogen rearrangement, solvent effects.

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