Abstract The structures of the molecules C(SiXMe2)4 (X=H, F, Cl, Br) have been determined by gas electron diffraction (GED). Ab initio calculations revealed nine potential minima for each species, with significant ranges of energies. For the H, F, Cl, and Br derivatives nine, seven, two, and two conformers were modelled, respectively, as they were quantum-chemically predicted to be present in measurable quantities. Variable-temperature 1H and 29Si solution-phase NMR studies and, where applicable, 13C NMR, 1H/29Si NMR shift-correlation, and 1H NMR saturation-transfer experiments are reported for C(SiXMe2)4 (X=H, Cl, Br, and also I). At low temperature in solution two conformers (one C1-symmetric and one C2-symmetric) are observed for each of C(SiXMe2)4 (X=Cl, Br, I), in agreement with the isolated molecule ab initio calculations carried out as part of this work for X=Cl, Br. C(SiHMe2)4 is present as a single C1-symmetric conformer in solution at the temperatures at which the NMR experiments were performed.
Variable-temperature ¹H-NMR and AB initio study of 5-amino-imidazole-4-carboxamide (AICA) : competing paths for amide-H scrambling