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Session Overview |
| Session | ||
MS-28: Theory and practice of supramolecular synthons in crystal engineering
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| Session Abstract | ||
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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
ID: 1757 / MS-28: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1146 / MS-28: 2 Chemical crystallography, crystal structures Invited lecture to session MS: Theory and practice of supramolecular synthons in crystal engineering Keywords: sigma-hole; computations; electrostatic potential 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
ID: 1160 / MS-28: 3 Chemical crystallography, crystal structures Invited lecture to session MS: Theory and practice of supramolecular synthons in crystal engineering Keywords: mechanochromism, thermocromism, “2S–2N” square synthon 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
ID: 719 / MS-28: 4 Bursary application Oral/poster MS: Crystal structure prediction, Theory and practice of supramolecular synthons in crystal engineering, New trends in pharmaceutical materials, Non-covalent interactions in crystal engineering, Crystallization mechanisms of small molecule systems, Handling of big data in crystallography Keywords: co-crystal prediction, Nevirapine, CCDC tools 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 Bibliography
Costa, R. N. et al. (2020). CrystEngComm, 22 (43), 7460. Costa, R. N. et al. (2020). Cryst. Growth Des. 20 (2), 688. External Resource: https://www.xray.cz/iucrv/vidp.asp?id=222
4:10pm - 4:30pm
ID: 724 / MS-28: 5 Chemical crystallography, crystal structures Oral/poster MS: Theory and practice of supramolecular synthons in crystal engineering Keywords: gold, noncovalent interactions; π-hole interactions; coinage bond 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
ID: 275 / MS-28: 6 Bursary application Oral/poster MS: Theory and practice of supramolecular synthons in crystal engineering, Solid state reactions and dynamics, Polymorphism and structural transformation of organic crystals from synthesis to characterization Keywords: hydrogen bonds; molecular dynamics; crystal engineering 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 Bibliography
1. ‘Unmasking the Mechanism of Structural Para- to Ferroelectric Phase Transition in (NH4)2SO4’, L. M. Malec, M. Gryl, K. M. Stadnicka; Inorg. Chem. 2018, 57, 4340-4351, 10.1021/acs.inorgchem.7b03161; 2.‘Spectroscopic study of uracil, 1-methyluracil and 1-methyl-4-thiouracil: Hydrogen bond interactions in crystals and ab-initio molecular dynamics’, M. Z. Brela, M. Boczar, L. M. Malec, M. J. Wójcik, T. Nakajima; Spectrochim. Acta, Part A 2018, 197, 194-201, https://doi.org/10.1016/j.saa.2018.01.050; External Resource: https://www.xray.cz/iucrv/vidp.asp?id=224
4:50pm - 5:10pm
ID: 569 / MS-28: 7 Chemical crystallography, crystal structures Oral/poster MS: Theory and practice of supramolecular synthons in crystal engineering, Solid state reactions and dynamics, Stimuli-responsive crystalline compounds, Polymorphism and structural transformation of organic crystals from synthesis to characterization, Non-covalent interactions in crystal engineering Keywords: Smart materials, Soft crystals, thermal actuators, Crystal adaptronics, jumping crystals 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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