Increasing the accuracy and computational applicability of electronic structure calculations has been a primary objective in computational quantum chemistry for decades. In recent years, we have developed fragment-based methods to compute accurate energies and properties of large molecules. While these methods have been highly successful for molecules that are well described by covalent bonding, the presence of non-covalent interactions such as π-π stacking can result in significant errors. In this talk, we present fragmentation-based methods developed in our group and their extension to capture weak supramolecular interactions in order to derive accurate interaction energies involving macrocycles and foldamers. The implications of our results for self-assembly of novel organic macrocycles in 2- and 3-dimensions are explored.<br/>

Development of fragment-based quantum chemical models for understanding supramolecular interactions and self-assembly

253rd National Meeting (2017)

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