Time: Saturday, 21/Aug/2021: 10:20am - 12:45pm Session Chair: Giuseppe Resnati Session Chair: Petra Bombicz |
Location: Terrace 2B 100 2nd floor |
Invited: Deepak Chopra (India), Karah Knope (USA)
10:20am - 10:25am
ID: 1822 / MS-93: 1
Introduction
Oral/poster
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.
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
External Resource: 
10:55am - 11:25am
ID: 1323 / MS-93: 3
All topics
Oral/poster
MS: Non-covalent interactions in crystal engineering
Keywords: structural chemistry, actinides
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
External Resource:
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
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
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
External Resource:
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
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.
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.
External Resource:
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
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
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
External Resource:
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
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
External Resource: