Theoretical study of the geometrical, energetic and NMR properties of atranes

• A new and more general definition of atrane has been proposed.
• All possible endo/exo configurations of 87 atranes have been studied.
• Four scaffolds with B, CH, N, Al, SiH, P, GeH in 1,5/6 positions have been studied.
• Calculated SSCC allows to determine the sign of the experimental values.

Theoretical calculations of 87 atranes, 113 considering the different endo/exo conformations, with combinations of B, C, N, Al, Si, P and Ge atoms at the bridgehead positions have been performed at the B3LYP/6-311++G(d,p) level. Using the optimized minimum energy geometries we have calculated their chemical shifts (GIAO approximation) and their indirect spin–spin coupling constants J as well as the reduced coupling constants K. Besides, a topological analysis was carried out with the Atoms in Molecules Theory (AIM). When available, experimental data will be reported and compared with calculations.

All possible endo/exo configurations of 87 atranes have been studied by theoretical methods.Figure optionsDownload as PowerPoint slide