The planarity and 10 π-electron aromaticity of the free cyclooctatetraene dianion (C<sub>8</sub>H<sub>8</sub><sup>2–</sup>, COT<sup>2–</sup>) have been questioned recently on the basis of conflicting density functional and second-order Møller–Plesset perturbation computations. Rigorous coupled-cluster methods are employed here to establish the structure and properties of COT<sup>2–</sup>. Like many multiply charged anions, COT<sup>2–</sup> exists in isolation only as a short-lived resonance state lying above neutral COT. Wave function stability analysis demonstrates that predictions of nonplanar COT<sup>2–</sup> rings are artifacts of using overly diffuse basis sets. The resulting broken-symmetry wave functions are not characteristic of COT...
Individual molecular orbital (MO) contributions to the magnetic shielding of atoms as well as to the...
Hyperconjugation, an interaction of electrons in a σ orbital or lone pair with an adjacent π or even...
Aromaticity rules in the ground singlet state and the first excited triplet state are exactly opposi...
Author Institution: Department of Chemistry, University of Kentucky, Lexington, KY 40506-00551,3,...
Despite its highly nonplanar geometry, the tub-shaped <i>D</i><sub>2<i>d</i></sub> cyclooctatetraene...
Author Institution: Department of Chemistry, University of Kentucky, Lexington, KY 40506-00551,3,5,7...
The nature of the multicenter, long bond in ditetracyanoethylene dianion complex [TCNE]22– is elucid...
$^{1}$ A. D. McLachlan and L. C. Snyder, J. Chem. Phys. 36, 1159 (1962).Author Institution: Departme...
The structures of cyclooctatrienyl cation 1a, 1,3,5-cycloheptatriene 2a, norcaradiene 2b, cyclohexad...
The nature of the multicenter, long bond in ditetracyanoethylene dianion complex [TCNE]<sub>2</sub><...
The extrinsic antiaromaticity of archetypal cyclobutadiene (CBD) is addressed with particular emphas...
A series of. new c:yclophanes with unsaturated bridges, formally containing it-systems with 18-48 it...
The peculiar group of chemical molecules termed aromatic have had particular significance in all fie...
Author Institution: Department of Chemistry, University of Kentucky, Lexington, KY 40506-0055Unlike ...
π-Conjugated macrocycles are molecules with unique properties that are increasingly exploited for ap...
Individual molecular orbital (MO) contributions to the magnetic shielding of atoms as well as to the...
Hyperconjugation, an interaction of electrons in a σ orbital or lone pair with an adjacent π or even...
Aromaticity rules in the ground singlet state and the first excited triplet state are exactly opposi...
Author Institution: Department of Chemistry, University of Kentucky, Lexington, KY 40506-00551,3,...
Despite its highly nonplanar geometry, the tub-shaped <i>D</i><sub>2<i>d</i></sub> cyclooctatetraene...
Author Institution: Department of Chemistry, University of Kentucky, Lexington, KY 40506-00551,3,5,7...
The nature of the multicenter, long bond in ditetracyanoethylene dianion complex [TCNE]22– is elucid...
$^{1}$ A. D. McLachlan and L. C. Snyder, J. Chem. Phys. 36, 1159 (1962).Author Institution: Departme...
The structures of cyclooctatrienyl cation 1a, 1,3,5-cycloheptatriene 2a, norcaradiene 2b, cyclohexad...
The nature of the multicenter, long bond in ditetracyanoethylene dianion complex [TCNE]<sub>2</sub><...
The extrinsic antiaromaticity of archetypal cyclobutadiene (CBD) is addressed with particular emphas...
A series of. new c:yclophanes with unsaturated bridges, formally containing it-systems with 18-48 it...
The peculiar group of chemical molecules termed aromatic have had particular significance in all fie...
Author Institution: Department of Chemistry, University of Kentucky, Lexington, KY 40506-0055Unlike ...
π-Conjugated macrocycles are molecules with unique properties that are increasingly exploited for ap...
Individual molecular orbital (MO) contributions to the magnetic shielding of atoms as well as to the...
Hyperconjugation, an interaction of electrons in a σ orbital or lone pair with an adjacent π or even...
Aromaticity rules in the ground singlet state and the first excited triplet state are exactly opposi...