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: 6th Dec 2022, 02:47:09am CET

 
 
Session Overview
Session
MS-28: Theory and practice of supramolecular synthons in crystal engineering
Time:
Monday, 16/Aug/2021:
2:45pm - 5:10pm

Session Chair: Seiji Tsuzuki
Session Chair: Alessia Bacchi
Location: Club C

50 1st floor

Invited: Jindrich Fanfrlik (Czech Republic), Berta Gomez-Lor (Spain)


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.


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Presentations
2:45pm - 2:50pm

Introduction to session

Seiji Tsuzuki, Alessia Bacchi



2:50pm - 3:20pm

Modulation of halogen, chalcogen and pnictogen bonds by σ-hole tunning

Jindrich Fanfrlik

Institute of Organic Chemistry and Biochemistry of the CAS, Prague, Czech Republic



3:20pm - 3:50pm

Benzothiadiazole-based luminescent stimuli-responsive materials: The role of “2S–2N” square synthon on their supramolecular arrangement and switchable behaviour

Berta Gómez-Lor, Marcelo Echeverri

Instituto de Ciencia de Materiales de Madrid, Madrid, Spain



3:50pm - 4:10pm

Combining modified CCDC tools to predict multicomponent formation: co-crystals of nevirapine and benzoic derivatives

Rogeria Nunes Costa1, Duane Choquesillo-Lazarte2, Elna Pidcock3, Silvia Lucía Cuffini1, Lourdes Infantes4

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



4:10pm - 4:30pm

Gold(III) as an effective electrophilic site, namely coinage bond donor: assembly of AuCl4ˉ units into supramolecular anionic polymers

Giuseppe Resnati1, Andrea Daolio1, Andrea Pizzi1, Giancarlo Terraneo1, Maurizio Ursini1, Antonio Frontera2

1Politecnico di Milano, Milano, Italy; 2Universitat de les Illes Balears, Palma de Mallorca (Baleares), Spain



4:30pm - 4:50pm

Experimental and ab initio molecular dynamics study of hydrogen bond systems in selected crystals

Leszek M. Malec, Mateusz Z. Brela, Katarzyna M. Stadnicka

Faculty of Chemistry of Jagiellonian University in Kraków, Gronostajowa 2, 30-387 Kraków, Poland



4:50pm - 5:10pm

Thermally Actuating Multifunctional Molecular Crystals

Durga Prasad Karothu1, Rodrigo Ferreira1, Luca Catalano1, Ghada Dushaq2, Mahmoud Rasras2, Panče Naumov1

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



 
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