Add to ORKGAbstract The role of resonance in the stabilization of allyl ions has been studied via ab initio molecular orbital calculations using the 6-31 l++G* * basis set and correction for electron correlation. The rotational barrier in allyl cation (35 kcal/mol) is composed of electron delocalization and electrostatic effects whereas the barrier in allyl anion (20 kcal/mol) appear to largely result from electrostatic terms. Ally1 anions are stabilized by electronegative groups at the terminal positions, but not at the central position. The changes in atom energies on ionization were calculated and the change in energy of the hydrogen accounts for about half of the difference in gas phase acidity between alcohols and carboxylic acids. The conformati...
G-4 calculations are used to explore which carbon atoms of methylated butadienes, methylated cyclope...
G-4 calculations are used to explore which carbon atoms of methylated butadienes, methylated cyclope...
higher temperatures ring opening reactions leading to more highly substituted allyl cations took pla...
Ab initio valence bond calculations are performed for the allyl cation, radical, and anion with 6-31...
Using ab initio MO theory, a series of isodesmic reactions was studied in which nitrogen-, oxygen-, ...
Using ab initio MO theory, a series of isodesmic reactions was studied in which nitrogen-, oxygen-, ...
High accuracy quantum chemical calculations show that the barriers to rotation of a CH<sub>2</sub> g...
Ab initio valence bond (VB) calculations give direct evidence for the stabilistaion and closed-shell...
The barrier to internal rotation around the central C2–C3 single bond of a series of (1E)-monosubsti...
Rotational isomerism in ethane, methylamine, methanol, fluoromethylamine, hydrazine, hydroxylamine, ...
The fact that amides and esters form less stable enolates than ketones might be seen as evidence tha...
The fact that amides and esters form less stable enolates than ketones might be seen as evidence tha...
Rotational isomerism in ethane, methylamine, methanol, fluoromethylamine, hydrazine, hydroxylamine, ...
The origin of the rotational barrier around the partial C=C double bond in substituted ethylenes is ...
The origin of the rotational barrier around the partial C=C double bond in substituted ethylenes is ...
G-4 calculations are used to explore which carbon atoms of methylated butadienes, methylated cyclope...
G-4 calculations are used to explore which carbon atoms of methylated butadienes, methylated cyclope...
higher temperatures ring opening reactions leading to more highly substituted allyl cations took pla...
Ab initio valence bond calculations are performed for the allyl cation, radical, and anion with 6-31...
Using ab initio MO theory, a series of isodesmic reactions was studied in which nitrogen-, oxygen-, ...
Using ab initio MO theory, a series of isodesmic reactions was studied in which nitrogen-, oxygen-, ...
High accuracy quantum chemical calculations show that the barriers to rotation of a CH<sub>2</sub> g...
Ab initio valence bond (VB) calculations give direct evidence for the stabilistaion and closed-shell...
The barrier to internal rotation around the central C2–C3 single bond of a series of (1E)-monosubsti...
Rotational isomerism in ethane, methylamine, methanol, fluoromethylamine, hydrazine, hydroxylamine, ...
The fact that amides and esters form less stable enolates than ketones might be seen as evidence tha...
The fact that amides and esters form less stable enolates than ketones might be seen as evidence tha...
Rotational isomerism in ethane, methylamine, methanol, fluoromethylamine, hydrazine, hydroxylamine, ...
The origin of the rotational barrier around the partial C=C double bond in substituted ethylenes is ...
The origin of the rotational barrier around the partial C=C double bond in substituted ethylenes is ...
G-4 calculations are used to explore which carbon atoms of methylated butadienes, methylated cyclope...
G-4 calculations are used to explore which carbon atoms of methylated butadienes, methylated cyclope...
higher temperatures ring opening reactions leading to more highly substituted allyl cations took pla...