The structure of methyl silatrane (1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo(3.3.3)undecane) as determined by gas phase electron diffraction

Non-empirical calculations of the first ionization potential of silatranes and the electronic structure of their radical cations

“…Particularly the value of calculated N→Si bond length was changed from 270 pm to 246 pm, that is also close to the experimental one. 10 So, overall, our results provide convincing evidence that the first band in the PES of 1-substituted silatranes bears no relation to the admixture; it belongs to the silatrane molecules and corresponds, according to its value, to the ionization of the endocyclic nitrogen atom. The IPv value 8-9 eV is consistent with the three-centered four-electron origin of the intramolecular coordination in silatranes.…”

Polarizability effect in silatranes and related compounds

“…An increase of the correlation coefficient (r) on going from Eq. (13) to three-parameter equation (14) testifies that in silatranes the length of the transannular Si N bond depends not only on the inductive and resonance effects, but also on the polarizability effect of the substituent X. The contribution of the polarizability effect is 13 ± 9% (Table 4).…”

Applications of Parallel GAMESS

“…These relatively weak SiN, bonds are even longer in the gas phase. The two gas phase structures (for R = F [6] and CH3 [7]) reveal SiN, distances that are 0.28A longer than those in the corresponding crystals. The solution phase SiN 1 distances appear to be intermediate between those in the gas phase and solid state [8].…”