The Dark Side of Crystal Engineering:  Creating Glasses from Small Symmetric Molecules that Form Multiple Hydrogen Bonds

2006 ◽  
Vol 128 (32) ◽  
pp. 10372-10373 ◽  
Author(s):  
Olivier Lebel ◽  
Thierry Maris ◽  
Marie-Ève Perron ◽  
Eric Demers ◽  
James D. Wuest
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Engineering ◽  
Dark Side ◽  
Multiple Hydrogen Bonds

scholarly journals Charge density studies on 1:1 co-crystals of ethenzamide and saccharin

2014 ◽  
Vol 70 (a1) ◽  
pp. C964-C964
Author(s):  
Lucy Mapp ◽  
Mateusz Pitak ◽  
Simon Coles ◽  
Srinivasulu Aitipamula
Keyword(s):  
Hydrogen Bonds ◽  
Charge Density ◽  
Crystal Engineering ◽  
Chemical Properties ◽  
Secondary Level ◽  
Crystal Form ◽  
Monoclinic Space Group ◽  
Stoichiometric Ratio ◽  
Distribution Analysis ◽  
Space Group

The study of multi-component crystals, as well as the phenomenon of polymorphism, both have relevance to crystal engineering. Obtaining a specific polymorph is crucial as different polymorphs usually exhibit different physical and chemical properties and often the origin of this behaviour is unknown. This is especially important in the pharmaceutical industry. Herein, we present results of comparative studies of an analgesic drug, ethenzamide and its co-crystals with saccharin. The co-crystalisation of ethenzamide (2-ethoxybenzamide, EA) with saccharin (1,1-dioxo-,1,2-benzothiazol-3-one, SAC) with a 1:1 stoichiometric ratio resulted in two polymorphic forms of the co-crystal. Form I crystallises in the triclinic P-1 space group, whereas form II crystallises in monoclinic space group P21/n. Previous crystal structure analyses on forms I and II revealed that in both polymorphs the primary carboxy-amide-imide heterosynthon is the same, however the secondary level of interactions which extends the hydrogen bond network is different. Form I consists of extended linear tapes via N-H···O hydrogen bonds, whereas form II is composed of stacks of tetrameric motifs including N-H···O hydrogen bonds and C-H···O interactions. These two forms of EA-SAC can be classified as synthon polymorphs at a secondary level of hydrogen bonding [1]. In our approach an accurate, high resolution charge density distribution analysis has been carried out to obtain greater insight into the electronic structures of both types of the EA-SAC co-crystals and relate differences in electronic distribution with their polymorphic behaviour. To describe the nature and role of inter and intra-molecular interactions in a quantitative manner, the Hansen-Coppens formalism [2] and Bader's AIM theory [3] approach have been applied.

Halogen Bonds in Crystal Engineering: Like Hydrogen Bonds yet Different

2014 ◽  
Vol 47 (8) ◽  
pp. 2514-2524 ◽  
Author(s):  
Arijit Mukherjee ◽  
Srinu Tothadi ◽  
Gautam R. Desiraju
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Engineering ◽  
Halogen Bonds

scholarly journals Towards understanding of delignification of grassy and woody biomass in cholinium-based ionic liquids

2021 ◽  
Author(s):  
Mood Mohan ◽  
Hemant Choudhary ◽  
Anthe George ◽  
Blake A. Simmons ◽  
Kenneth Sale ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Hydrogen Bonds ◽  
Molecular Dynamics Simulations ◽  
Woody Biomass ◽  
Dissolution Mechanism ◽  
Dynamics Simulations ◽  
Multiple Hydrogen Bonds

Herein we report the dissolution mechanism of lignin in cholinium-based ionic liquids by molecular dynamics simulations. Multiple hydrogen bonds, longer HB lifetimes, and higher pKa of [Ch][Lys] makes it a better solvent for lignin than acidic ILs.

Multiple Hydrogen Bonds Promoted ESIPT and AIE-active Chiral Salicylaldehyde Hydrazide

2018 ◽  
Vol 36 (8) ◽  
pp. 698-707 ◽  
Author(s):  
Man Wang ◽  
Caiqi Cheng ◽  
Jintong Song ◽  
Jun Wang ◽  
Xiangge Zhou ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Multiple Hydrogen Bonds

A DFT study of RuO4 interactions with porous materials: metal–organic frameworks (MOFs) and zeolites

2018 ◽  
Vol 20 (24) ◽  
pp. 16770-16776 ◽  
Author(s):  
Siwar Chibani ◽  
Michael Badawi ◽  
Thierry Loiseau ◽  
Christophe Volkringer ◽  
Laurent Cantrel ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Porous Materials ◽  
Metal Organic Frameworks ◽  
Dft Study ◽  
Hydrated Form ◽  
Metal Organic ◽  
First Time ◽  
Potential Use ◽  
Multiple Hydrogen Bonds

The potential use of zeolite and MOF materials for the capture of RuO4 has been investigated for the first time. A hydrated form of HKUST-1 could be a promising sorbent due to its ability to form multiple hydrogen bonds.

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