Intermolecular Interactions: Surfaces, Molecules and Molecular Solids
Prof. A. Daniel Boese
, Department of Chemistry, Physical and Theoretical Chemistry, University of Graz
17:00 - 18:00 Tuesday 09 May 2017 KFU HS 05.01 In the last century, the nature of strong interactions between atoms, which are responsible for configuration and conformation of molecules, were in the focus of research. In modern quantum chemistry, such strong interactions are nowadays well understood. However, in recent years the description of weak interactions between atoms and molecules, responsible for the solid state, often remain unsolved and attracted considerable attention.
The newly emerging technologies like nanotechnology, biotechnology and supramolecular chemistry urgently need a deep understanding and 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 the molecular arrangements on surfaces[4-6] and in molecular crystals[7-10]. Here, we will 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] A. Daniel Boese and Joachim Sauer, Crystal Growth and Design 17, 1636 (2017).
[8] A. Daniel Boese and Roland Boese, Crystal Growth and Design 15, 1073 (2015).
[9] A. Daniel Boese, Michael Kirchner, Gustavo A. Echeverria, and Roland Boese, ChemPhysChem 14, 799 (2013).
[10] A. Daniel Boese, Oksana Tsendra, Jordi Benet-Buchholz, Georg Jansen, and Roland Boese, in preparation.
[11] Anothony M. Reilly, Richard I. Cooper, Claire S. Adjiman, Saswata Bhattacharya, A. Daniel Boese, et al., Acta Crystallographica B72, 439 (2016).
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