Additive models predict the properties of a molecule from the properties of its constituent atoms, bonds, or fragments in isolation. In a 'bare-atoms model', the molecular property is the sum of the properties of its constituent atoms in their free states. In a 'dressed-atoms model', an atom in a molecule has an effective value of the property that is transferable across molecules. A higher level model distinguishes between types of atoms of the same element which differ in their hybridization state or coordination number. The limits of additive models at each of these three levels is probed with both experimental and theoretical data for molecular properties including polarizabilities, Compton profile peak heights, and moments of the dipole oscillator strength distribution.

How well can molecular properties be predicted by atom-additivity models?

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.