Computational Energy Spectra of the H2O@C70 Endofullerene

A water molecule confined inside the C₇₀ fullerene was quantum-mechanically described using a computational approach within the MCTDH framework. Such procedure involves the development of a full-dimensional coupled hamiltonian, with an exact kinetic energy operator, including all rotational, translational and vibrational degrees of freedom of the endofullerene system. In turn, through an effective pairwise potential model, the ground and rotationally excited states of the encapsulated H₂O inside the C₇₀ cage were calculated, and traced back to the isotropic case of the H₂O@C₆₀ endofullerene in order to understand the nature and physical origin of the symmetry breaking observed experimentally in the latter system. Moreover, the computational scheme used here allows to study the quantization of the translational movement of the encapsulated water molecule inside the C₇₀ fullerene, and to investigate the confinement effects in the vibrational energy levels of the H₂O@C₇₀ system.     

Late-Stage Functionalisation of Pyridine-Containing Bioactive Molecules: Recent Strategies and Perspectives

Late-Stage Functionalisation (LSF) is an innovative technique that has been successfully applied to the C−H diversification of pharmaceuticals. However, LSF of the pyridine ring in drug-like molecules is often unselective. As a result, a mixture of structurally related products is obtained, thus making the purification tedious and time-consuming. This review shines a light on recent strategies addressing the selectivity issue in the LSF of complex natural products or drugs containing the pyridine moiety. Specifically, we have reviewed the efforts reported both in academia and industries with the hope of providing a guide for the LSF of elaborated pyridines.