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Alberto Otero de la Roza
Chemistry and Chemical Biology, School of Natural Sciences University of California, Merced, 5200 North Lake Road, Merced, California 95343, USA
Topological methods for non-covalent interactions in solids
The bulk and surface structure of molecular and layered crystals is determined by a delicate balance of non-covalent forces[1,2], which are extremely difficult to model computationally. Lack of chemical insight into these interactions is a limitation in a priori structural design. In this talk, I will present topological approaches that allow the chemist to recover intuitive concepts from density-funcitonal calculations in periodic solids. These include the non-covalent interactions (NCI) analysis, the electron localization function (ELF), and the molecular electrostatic potential (MEP). Chemical features such as lone-pairs, pi-stacking, weak hydrogen bonds, caged electrons... come together in the experimental crystal structure and can be identified directly using the aforementioned tools.
References
[1] E. Johnson et al., J. Am. Chem. Soc. 132 (2010) 6498
[2] A. Otero-de-la-Roza et al., Phys. Chem. Chem. Phys. 14 (2012) 12165.