Search

Vibrations affect molecular optoelectronic properties, even at zero kelvin. Accounting for these effects using computational modelling is costly, as it requires many calculations at geometries distorted from equilibrium. Here, we propose a low-cost method for identifying vibrations most strongly coupled to the electronic structure, based on using orbital energy derivatives as a diagnostic. [ABSTRACT FROM AUTHOR]

Dielectric spectroscopy has been used to determine the barriers of rotation of surface-mounted fullerenes (2.3 ± 0.1 and 4.3 ± 0.1 kcal mol−1). In order to achieve this, a C60 derivative equipped with an anchoring group designed to form a surface inclusion with the hexagonal form of tris(o-phenylenedioxy)cyclotriphosphazene (TPP) has been synthesized. Solid-state NMR analysis revealed that approximately 50% of the surface-mounted molecules have a chemical environment different from the others suggesting two distinct insertion modes. These observations correlate with results of DFT calculations. [ABSTRACT FROM AUTHOR]