Site-selective benzylic C-H hydroxylation in electron-deficient azaheterocycles.

Benzylic C-H bonds can be converted into numerous functional groups, often by mechanisms that involve hydrogen atom transfer as the key bond breaking step. The abstracting species is most often an electrophilic radical, which makes these reactions best suited to electron-rich C-H bonds to achieve appropriate polarity matching. Thus, electron deficient systems such as pyridine and pyrimidine are relatively unreactive, and therefore underrepresented in substrate scopes.

Recent trends in catalytic sp C-H functionalization of heterocycles.

Heterocycles are a ubiquitous substructure in organic small molecules designed for use in materials and medicines. Recent work in catalysis has focused on enabling access to new heterocycle structures by sp C-H functionalization on alkyl side-chain substituents-especially at the heterobenzylic position-with more than two hundred manuscripts published just within the last ten years. Rather than describing in detail each of these reports, in this mini-review we attempt to highlight gaps in existing techniques.

Ab initio scrutiny of endohedral C fullerenes implanted in between gold electrodes.

Using the smallest non-classical fullerene, we investigate the impact of endohedral fullerene molecules on the quantum transport through molecular junctions, and then compared this with the pure C-based molecular junction. By employing the density functional theory combined with the non-equilibrium Green's function, we contemplated different electronic parameters, namely, density of states, transmission coefficient, energy levels, molecular orbitals, conduction gaps, electron density and their charge transfer. A knowledge of these physical parameters is necessary in order to calculate current and conductance computed using Landauer-Büttiker formalism.

The DFT-NEGF scrutiny of doped fullerene junctions.

Using the smallest non-classical fullerene, we investigate the impact of doping at the molecule-electrode interface on the electron transport of molecular junctions. This is accomplished by employing the density functional theory combined with the non-equilibrium Green's function. We contemplate different electronic parameters, namely, density of states, transmission coefficient, energy levels, molecular orbitals, conduction gaps, electron density, and their charge transfer.

Proliferating miller indices of C fullerene device under DFT-NEGF regime.

We present ab-initio scrutiny of electron transport through C fullerene cleaved with gold electrodes having unique set of miller orientations. The three families of miller indices {100}, {110} and {111} are considered with four exclusive device models for elucidating electronic transport under applied potential of - 2 to +2V. Thereafter, the quantum calculations employing DFT-NEGF are performed for envisaging density of states, transmission function, energy levels, molecular orbitals, charge transfer.