Over the last few years, we have undertaken sophisticated modeling of non-covalent interactions and identified a number of fairly general structure-property trends between organic units and their semiconducting or excited state properties. Most of these design principles originated from our interpretative tools, which were developed to translate the intricate wavefunction or the featureless electron density, into useful chemical insight. Relevant examples include promising adaptions of symmetry-adapted perturbation theory (SAPT) for analyzing intramolecular non-covalent interactions or the “density overlap regions indicator” (DORI) that reveals covalent bonding patterns and non-covalent interactions. In this talk, some of design principles will be discussed and the suitability of DORI to fingerprint specific non-covalent and bonding patterns <i>beyond</i> the traditional static quantum chemistry picture will be illustrated. Emphasis will also be placed on strategies to generate electron density (and thus density-based properties) for various molecular conformation/configurations at negligible cost.

Enriching the computational chemistry repertoire for a wide-range of molecular interactions

256th National Meeting (2018)

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