J. Organomet. Chem. 794, 206-215 (2015)

DOI: 10.1016/j.jorganchem.2015.07.013 

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

Theoretical calculations of 87 atranes, 113 considering the different endo/exoconformations, 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.

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