Calculated Properties and Sorption Behavior of Various Molecules.

摘要

We are investigating the relationships between several fundamental molecular properties and a molecule's observed sorption behavior on substrates such as charcoal, which often parallel the molecule's boiling point. We show that the boiling point of a large range of molecules can be predicted from the polarizability, size and dipole moment of the molecules. A more detailed model of the electrostatic and polarization interactions is developed using atom centered multipole expansions (ACME's) of the electron density distribution of a molecule, which is derived from ab initio calculations. We show that these interactions are extremely important for polar molecules and/or substrates, and that they also play a role for ''non-polar'' molecules such as benzene or ethylene. 10 refs., 5 figs., 2 tabs. (ERA citation 14:011497)