XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021
August 14 - 22, 2021 | Prague, Czech Republic
Conference Agenda
Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).
Please note that all times are shown in the time zone of the conference. The current conference time is: 1st Nov 2024, 12:14:35am CET
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Session Overview |
Session | ||
MS-93: Non-covalent interactions in crystal engineering I
Invited: Deepak Chopra (India), Karah Knope (USA) | ||
Introduction | ||
Presentations | ||
10:20am - 10:25am
ID: 1822 / MS-93: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 175 / MS-93: 2 Chemical crystallography, crystal structures Invited lecture to session MS: Non-covalent interactions in crystal engineering Keywords: intermolecular interactions, electron density analysis, electrostatic potential, ebselen derivative, fluoroanil. Understanding s- and π-hole centered interactions in crystals from electron density analysis IISER Bhopal, Bhopal, India 10:55am - 11:25am
ID: 1323 / MS-93: 3 All topics Oral/poster MS: Non-covalent interactions in crystal engineering Keywords: structural chemistry, actinides Harnessing non-covalent interactions towards the isolation of novel actinide structural units Georgetown University, Washington, United States of America 11:25am - 11:45am
ID: 500 / MS-93: 4 Bursary application Oral/poster MS: Non-covalent interactions in crystal engineering Keywords: stacking interactions, chelate rings, CSD, CCSD(T)/CBS, electrostatic potentials Stacking interactions of chelate rings of transition metal complexes University of Belgrade - Faculty of Chemistry, Belgrade, Serbia Bibliography
Book chapters: 1) Dušan P. Malenov, Snežana D. Zarić, Novel Parallel Stacking Interactions of Aromatic Molecules, In QUANTUM NANOSYSTEMS: STRUCTURE, PROPERTIES AND INTERACTIONS (2014) 355-383; ISBN: 978-1-926895-90-1; Apple Academics, Ontario-New Jersey, Canada-USA. 2) Dušan P. Malenov, Snežana D. Zarić, Parallel Interactions of Aromatic Molecules at Large Horizontal Displacements, In NON-COVALENT INTERACTIONS IN THE SYNTHESIS AND DESIGN OF NEW COMPOUNDS (2016) 241-260; ISBN: 978-1-119-10989-1; Wiley, New Jersey, USA. 3) Dušan P. Malenov, Ivana S. Antonijević, Snežana D. Zarić, Large Horizontal Displacements of Benzene-Benzene Stacking Interactions in Co-crystals, In MULTI-COMPONENT CRYSTALS: SYNTHESIS, CONCEPTS, FUNCTION (2017) 255-271; ISBN: 978-3-11-046495-5; De Gruyter, Berlin, Germany. Papers in scientific journals: 1) Dušan P. Malenov, Goran V. Janjić, Dušan Ž. Veljković, Snežana D. Zarić, Mutual influence of parallel, CH/O, OH/π and lone pair/π interactions in water/benzene/water system, Computational and Theoretical Chemistry 1018 (2013) 59-65. 2) Dušan P. Malenov, Dragan B. Ninković, Dušan N. Sredojević, Snežana D. Zarić, Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential Energy Curves, ChemPhysChem 15 (2014) 2458-2461. 3) Dušan P. Malenov, Dragan B. Ninković, Snežana D. Zarić, Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking?, ChemPhysChem 16 (2015) 761-768. 4) Dušan P. Malenov, Jovan Lj. Dragelj, Goran V. Janjić, Snežana D. Zarić, Coordinating Benzenes Stack Stronger than Noncoordinating Benzenes, even at Large Horizontal Displacements, Crystal Growth and Design 16 (2016) 4169-4172. 5) Dušan P. Malenov, Snežana D. Zarić, Parallel Interactions of Aromatic and Heteroaromatic Molecules, Hemijska Industrija 70 (2016) 649-659. 6) Dušan P. Malenov, Goran V. Janjić, Vesna B. Medaković, Michael B. Hall, Snežana D. Zarić, Noncovalent Bonding: Stacking Interactions of Chelate Rings of Transition Metal Complexes, Coordination Chemistry Reviews 345 (2017) 318-341. 7) Dragan B. Ninković, Dušan P. Malenov, Predrag V. Petrović, Edward N. Brothers, Shuqiang Niu, Michael B. Hall, Milivoj R. Belić, Snežana D. Zarić, Unexpected importance of aromatic-aliphatic and aliphatic side chain-backbone interactions in the stability of amyloids, Chemistry - A European Journal 23 (2017) 11046-11053. 8) Dušan P. Malenov, Michael B. Hall, Snežana D. Zarić, Influence of metal ion on chelate-aryl stacking interactions, International Journal of Quantum Chemistry 118 (2018) e25629. 9) Dušan P. Malenov, Snežana D. Zarić, Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking, Physical Chemistry Chemical Physics 20 (2018) 14053-14060. 10) Dušan P. Malenov, Ivana S. Antonijević, Michael B. Hall, Snežana D. Zarić, Stacking of Cyclopentadienyl Organometallic Sandwich and Half-Sandwich Compounds. Strong Interactions of Sandwiches at Large Offsets, CrystEngComm 20 (2018) 4506-4514. 11) Dušan P. Malenov, Dušan Ž. Veljković, Michael B. Hall, Edward N. Brothers, Snežana D. Zarić, Influence of Chelate Ring Type on Chelate-Chelate and Chelate-Aryl Stacking: The Case of Nickel Bis(Dithiolene), Physical Chemistry Chemical Physics 21 (2019) 1198-1206. 12) Ivana S. Antonijević, Dušan P. Malenov, Michael B. Hall, Snežana D. Zarić, Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations, Acta Crystallographica B75 (2019) 1-7. 13) Dušan P. Malenov, Snežana D. Zarić, Strong stacking interactions of metal-chelate rings are caused by substantial electrostatic component, Dalton Transactions 48 (2019) 6328-6332. 14) Dušan P. Malenov, Andrea J. Aladić, Snežana D. Zarić, Stacking Interactions of Borazine: Important Stacking at Large Horizontal Displacements and Dihydrogen Bonding Governed by Electrostatic Potentials of Borazine, Physical Chemistry Chemical Physics 21 (2019) 24554-24564. 15) Dušan P. Malenov, Snežana D. Zarić, Stacking interactions between ruthenium p-cymene complexes. Combined crystallographic and density functional study, CrystEngComm 21 (2019) 7204-7210. (front cover article) 16) Dušan P. Malenov, Jelena P. Blagojević Filipović, Snežana D. Zarić, Stacking interactions of the methylated cyclopentadienyl ligands in the crystal structures of transition metal complexes, Acta Crystallographica B76 (2019) DOI: 10.1107/S2052520620002206 11:45am - 12:05pm
ID: 373 / MS-93: 5 Bursary application Oral/poster MS: Non-covalent interactions in crystal engineering Keywords: sigma-hole interactions, chalcogen bonding, crystal engineering Activating chalcogen bonding in alkylseleno/alkyltelluro acetylenes: Helical arrangements and crystal engineering strategies 1Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) UMR 6226, 35042 Rennes; 2Laboratoire CRM2, UMR CNRS 7036, Institut Jean Barriol, Université de Lorraine, BP 70239, 54506 Vandœuvre-lès-Nancy Bibliography
1) Chalcogen bonding in crystalline diselenides and selenocyanates: from molecules of pharmaceutical interest to conducting materials Marc Fourmigué* and Arun Dhaka Coordination Chemistry Reviews (2020) 403, 2130843. 2) Activating Chalcogen Bonding (ChB) in Alkylseleno/Alkyltelluroacetylenes toward Chalcogen Bonding Directionality Control Arun Dhaka, Olivier Jeannin, Ie-Rang Jeon, Emmanuel Aubert, Enrique Espinosa and Marc Fourmigué* Angew. Chem. Int. Ed. 2020, 59, 23583 –23587. 3) Supramolecular rectangles through directional chalcogen bonding Arun Dhaka, Olivier Jeannin, Emmanuel Aubert, Enrique Espinosa and Marc Fourmigue* Chem. Commun., 2021, 57, 4560–4563. 4) Chalcogen Bonding in Co-Crystals: Activation through 1,4-Perfluorophenylene vs. 4,40-Perfluorobiphenylene Cores Arun Dhaka, Olivier Jeannin, Emmanuel Aubert, Enrique Espinosa and Marc Fourmigue* Molecules 2021, 26, 4050. 12:05pm - 12:25pm
ID: 470 / MS-93: 6 Bursary application Oral/poster MS: Theory and practice of supramolecular synthons in crystal engineering, Non-covalent interactions in crystal engineering Keywords: in situ crystallization, crystal engineering, hydrogen bonds, periodic calculation Hydrogen bond architecture in a series of allylamine and normal alcohols (C1-C10) cocrystals. 1University of Warsaw, Warsaw, Poland; 2Warsaw University of Technology, Warsaw. Poland Bibliography
Patryk Rzepiński, Bernadeta Nowosielska, Michał K. Cyrański, Roland Boese, and Łukasz Dobrzycki, Crystal Growth & Design 2019 19 (8), 4721-4730 DOI: 10.1021/acs.cgd.9b00585 Intermolecular interactions in hydrates of 4-methylpiperidine and 4-chloropiperidine – a structural and computational study Paweł Socha, Bernadeta Prus, Łukasz Dobrzycki, Roland Boesea, and Michał K. Cyrański CrystEngComm, Accepted 18 Dec 2020, DOI: 10.1039/D0CE01585G 12:25pm - 12:45pm
ID: 1019 / MS-93: 7 All topics Oral/poster MS: Crystal structure prediction, Theory and practice of supramolecular synthons in crystal engineering, Polymorphism and structural transformation of organic crystals from synthesis to characterization, New trends in pharmaceutical materials, Non-covalent interactions in crystal engineering Keywords: crystal structure prediction, solid-form discovery, in-silico methods, eutectic composites, higher-order cocrystals Expanding the crystal form landscape: emerging computational tools for the discovery of eutectic composites and higher-order cocrystals of organic compounds 1Khalifa University of Science and Technology, Abu Dhabi, United Arab Emirates; 2New York University Abu Dhabi, Abu Dhabi, United Arab Emirates |
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