Session | ||
MS-28: Theory and practice of supramolecular synthons in crystal engineering
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Session Abstract | ||
Control of the molecular arrangement in the crystal is an important issue in research fields such as pharmaceuticals and organic electronic materials, since the molecular arrangement in the crystal greatly affects the physical properties of the organic crystal. Control of crystal structure using supramolecular synthons has been actively studied for decades. Recently, it is becoming possible to reveal the details of the intermolecular interactions of supramolecular synthons by high-level quantum chemical calculations. We invite contributions concerning analysis of intermolecular interactions of supramolecular synthons by theoretical and computational methods and applications of supramolecular synthons for crystal engineering. For all abstracts of the session as prepared for Acta Crystallographica see PDF in Introduction, or individual abstracts below. | ||
Introduction | ||
Presentations | ||
2:45pm - 2:50pm
Introduction to session 2:50pm - 3:20pm
Modulation of halogen, chalcogen and pnictogen bonds by σ-hole tunning Institute of Organic Chemistry and Biochemistry of the CAS, Prague, Czech Republic External Resource: https://www.xray.cz/iucrv/vidp.asp?id=220
3:20pm - 3:50pm
Benzothiadiazole-based luminescent stimuli-responsive materials: The role of “2S–2N” square synthon on their supramolecular arrangement and switchable behaviour Instituto de Ciencia de Materiales de Madrid, Madrid, Spain External Resource: https://www.xray.cz/iucrv/vidp.asp?id=221
3:50pm - 4:10pm
Combining modified CCDC tools to predict multicomponent formation: co-crystals of nevirapine and benzoic derivatives 1Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12231-280 São José dos Campos, Brazil; 2Laboratorio de Estudios Cristalográficos, Instituto Andaluz de Ciencias de la Tierra, CSIC, 18100 Armilla, Granada, Spain; 3Cambridge Crystallographic Data Centre, Cambridge, CB2 1EZ, United Kingdom; 4Instituto de Química y Fisica Rocasolano, CSIS, 28006 Madrid, Spain External Resource: https://www.xray.cz/iucrv/vidp.asp?id=222
4:10pm - 4:30pm
Gold(III) as an effective electrophilic site, namely coinage bond donor: assembly of AuCl4ˉ units into supramolecular anionic polymers 1Politecnico di Milano, Milano, Italy; 2Universitat de les Illes Balears, Palma de Mallorca (Baleares), Spain External Resource: https://www.xray.cz/iucrv/vidp.asp?id=223
4:30pm - 4:50pm
Experimental and ab initio molecular dynamics study of hydrogen bond systems in selected crystals Faculty of Chemistry of Jagiellonian University in Kraków, Gronostajowa 2, 30-387 Kraków, Poland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=224
4:50pm - 5:10pm
Thermally Actuating Multifunctional Molecular Crystals 1Department of chemistry, New York University Abu Dhabi, Abu Dhabi, United Arab Emirates; 2Department of Electrical and Computer Engineering, New York University Abu Dhabi, Abu Dhabi, United Arab Emirates External Resource: https://www.xray.cz/iucrv/vidp.asp?id=225
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