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The competence between the possible reaction pathways in the reaction of different cycloalkanes and o-benzyne has been computationally explored. Systems able to undergo complete desaturation by consecutive double hydrogen atom transfer reactions are suggested. [ABSTRACT FROM AUTHOR]

This theoretical work applied density functional theory (DFT) to study the ground state of the indigo molecule and the effects of substituents. B3LYP was employed with the 6-31G[d,p] basis set. The obtained energies were used to describe the local reactivity [Δf( r)]. The effects of the substituents on the local reactivity were dependent on the molecular positions of the substituents. [ABSTRACT FROM AUTHOR]

The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM). The maximum absorption wavelengths predicted for each functional were compared with the known experimental results. [ABSTRACT FROM AUTHOR]

The B19- anion and other boron species have been dubbed 'Wankel motors' for the almost barrierless rotation of inner and outer concentric rings relative to each other in these compounds. A single substitution in B19- is shown to shut down the well-established fluxionality in the anion. A carbon atom substituted in the structure to give a neutral CB18 species is shown computationally to enforce bond localization. [ABSTRACT FROM AUTHOR]

The B19(-) anion and other boron species have been dubbed 'Wankel motors' for the almost barrierless rotation of inner and outer concentric rings relative to each other in these compounds. A single substitution in B19(-) is shown to shut down the well-established fluxionality in the anion. A carbon atom substituted in the structure to give a neutral CB18 species is shown computationally to enforce bond localization.