Intermolecular Interactions: Surfaces, Molecules and Molecular Solids

CCMMP Seminars
Prof. A. Daniel Boese
Alston J. Misquitta
February 27th, 2018 at 14:00
GO Jones Room 610

Last century, the nature of strong interactions between atoms, being responsible for configuration and conformation of molecules, were in the focus of chemical research activities. Nowadays, in modern quantum chemistry, such strong interactions are rather well understood and became an indispensable tool for all fields of chemistry.
However, the description of weak interactions between atoms and molecules, which are responsible for the characteristics of the solid state, mostly remain unsolved and therefore attract considerable attention.

Newly emerging technologies like nanotechnology, biotechnology and supramolecular chemistry urgently need a deeper understanding and more accurate description of weak intra- and intermolecular interactions. In recent years, theoretical chemistry has contributed efficiently to the desired knowledge, as demonstrated by the rapidly increasing number of papers in computational chemistry on this topic. Various methods are available for computations, whereas the development, assessment and combinations of these methods are in the center of this presentation. The computational applications are manifold, they range from the intermolecular interactions between molecules[1-3] to molecular arrangements on surfaces[4-6] and in molecular crystals[7-10]. Here, we concentrate on the last subject and its implications to the recent blind test of organic crystal structure prediction methods.[11]

[1] A. Daniel Boese, J. Chem. Theor. Comput. 9, 4403 (2013).
[2] A. Daniel Boese, Mol. Phys. 14, 1518 (2015).
[3] A. Daniel Boese, ChemPhysChem 16, 978 (2015).
[4] A. Daniel Boese and Joachim Sauer, PhysChemChemPhys 15, 16481 (2013).
[5] A. Daniel Boese and Joachim Sauer, J. Comput. Chem. 37, 2374 (2016).
[6] A. Daniel Boese and Peter Saalfrank, J. Phys. Chem. C 120, 12637 (2016).
[7] Grygoriy A. Dolgonos, Oleksandr A. Loboda, and A. Daniel Boese, J. Phys. Chem. A
122, 708 (2018).
[8] A. Daniel Boese and Joachim Sauer, Crystal Growth and Design 17, 1636 (2017).
[9] A. Daniel Boese and Roland Boese, Crystal Growth and Design 15, 1073 (2015).
[10] A. Daniel Boese, Michael Kirchner, Gustavo A. Echeverria, and Roland Boese,
ChemPhysChem 14, 799 (2013).
[11] Anthony M. Reilly et al., Acta Crystallographica B72, 439 (2016).