Official websites use. Share sensitive information only on official, secure websites. The contributions to the total interaction energy were analyzed by SAPT calculations. Accordingly, their importance for chemical reactivity and stability as well as their impact on molecular structure seem to have been underestimated in the past.
The complex dynamics and small difference in binding energies has caught the interest of experimentalists and theoreticians. Recently, we investigated the effects of stacking interactions of three compounds with phenyl and perfluorophenyl rings bridged by sila propyl chains. We turn now to the interactions between symmetric pairs of perchlorinated, perfluorinated and parental phenyl groups, both in the solid and in the gas phase. Gases contain free molecules, independent of intermolecular forces omnipresent in both crystal and solution phases, and thus they are ideally suited for evaluating the results of QC methods.
We chose the disilane backbone as a spacer linking the aryl groups due to its conformational flexibility observed in earlier investigations. Molecular structure of 5 in the crystalline state.
Hydrogen atoms are omitted for clarity. In contrast to 5 , 6 consists of dimeric units of inversion symmetry. However, there are no such interactions between these and neighboring dimers.
Molecular structure and primary aggregation of 6 in the crystal. Hydrogen atoms omitted for clarity. The columnar stacks found in crystalline 7 resemble those in solid C 6 Cl 6. This is possibly a manifestation of the gauche effect, 29 usually observed for partially fluorinated ethanes 30 and disilanes.
