Self-trapping DCM by the host deformation in flexible host-guest molecules

CrystEngComm ◽  
2021 ◽  
Author(s):  
Le-Ping Miao ◽  
Qi Qi ◽  
Xiang-Bin Han ◽  
Wen Zhang
Keyword(s):  
Intermolecular Interactions ◽  
Crystal Engineering ◽  
Molecular Crystals ◽  
Fluorescent Sensors ◽  
Classical Type ◽  
Molecular Materials ◽  
Guest Molecules ◽  
Self Trapping

Host-guest molecular crystals are a classical type of molecular materials widely applied for fluorescent sensors, absorption, separation, etc. Their significance is deciphering intermolecular interactions in crystal engineering and expanding the...

scholarly journals Origin and structure of polar domains in doped molecular crystals

2016 ◽  
Vol 7 (1) ◽  
Author(s):  
E. Meirzadeh ◽  
I. Azuri ◽  
Y. Qi ◽  
D. Ehre ◽  
A. M. Rappe ◽  
...  
Keyword(s):  
Crystal Engineering ◽  
Density Functional ◽  
Molecular Crystals ◽  
Strong Support ◽  
Functional Theory ◽  
Guest Molecules ◽  
Molecular Dynamics Calculations ◽  
Different Temperatures ◽  
Global Understanding

Abstract Doping is a primary tool for the modification of the properties of materials. Occlusion of guest molecules in crystals generally reduces their symmetry by the creation of polar domains, which engender polarization and pyroelectricity in the doped crystals. Here we describe a molecular-level determination of the structure of such polar domains, as created by low dopant concentrations (<0.5%). The approach comprises crystal engineering and pyroelectric measurements, together with dispersion-corrected density functional theory and classical molecular dynamics calculations of the doped crystals, using neutron diffraction data of the host at different temperatures. This approach is illustrated using centrosymmetric α-glycine crystals doped with minute amounts of different L-amino acids. The experimentally determined pyroelectric coefficients are explained by the structure and polarization calculations, thus providing strong support for the local and global understanding of how different dopants influence the properties of molecular crystals.

scholarly journals Hierarchical model of molecular crystals

2014 ◽  
Vol 70 (a1) ◽  
pp. C549-C549
Author(s):  
Izabela Madura
Keyword(s):  
Intermolecular Interactions ◽  
Crystal Engineering ◽  
3D Structure ◽  
Molecular Crystals ◽  
Spatial Arrangement ◽  
Close Packing ◽  
Hierarchical Organization ◽  
Van Der Waals Interactions ◽  
Hierarchical Architecture ◽  
Identification Analysis

Spatial arrangement of molecules in molecular crystals depends on properties of molecules building up the crystal, and in particular on the nature of interactions occurring between them. The knowledge about primary and subsequent interactions building up the 3D structure seems to be important in many aspects, just to mention crystal engineering and crystallization processes. If the only interactions between molecules are isotropic van der Waals interactions, the observed structure will resemble a close-packing arrangement. The presence of any directional interactions leads, in accordance to Kitaigorodsky's principles,[1] to the symmetry breaking of the close-packing structure, and resulting crystal exhibits hierarchical organization. The presentation will discuss consequences of directional intermolecular interactions and their impact on generation and organization of successive levels of the hierarchical architecture in crystals. The strategy for identification, analysis and hierarchization of weak intermolecular interactions will also be presented. Selected examples will serve to illustrate usefulness of the proposed model for the discussion on molecular symmetry, supramolecular synthons' equivalency, polymorphism, isomorphism or packing.

scholarly journals Computational approaches towards crystal engineering in molecular crystals

2014 ◽  
Vol 70 (a1) ◽  
pp. C642-C642
Author(s):  
Deepak Chopra ◽  
Dhananjay Dey
Keyword(s):  
Electron Density ◽  
Intermolecular Interactions ◽  
Crystal Engineering ◽  
Crystal Packing ◽  
Topological Analysis ◽  
Molecular Crystals ◽  
Halogen Bonding ◽  
Crystal Formation ◽  
Computational Approaches ◽  
Ligand Interactions

The investigation of a large number of crystal structures has resulted in the development of the area of crystal engineering, which involves the study of intermolecular interactions in crystalline solids [1]. It is now of importance to understand the nature and energetics associated with different interactions [2] which influence the crystal packing. In this regard, different computational approaches (utilizing PIXEL and TURBOMOLE) have been developed which aid in the understanding of intra- and intermolecular interactions (for example, hydrogen and halogen bonding) in molecular crystals. This approach has been successfully applied in different classes of molecules [3]. These approaches can be combined with topological analysis of the electron density using the quantum theory of atoms in molecules (QTAIM) (in absence of high quality crystals for experimental electron density studies). In order to validate the above-mentioned methodology, we have performed a comprehensive analysis of a series of synthesized fluoro-derivatives of N'-phenylbenzimidamide to gain quantitative insights into different interactions which accompany crystal formation. The packing of the molecules has contributions from strong N-H...N, weak N-H...π [Fig 1], C-H...N, C-H...F, and C-H...π intermolecular interactions along with π-π stacking. In addition to that, ubiquitous H...H contacts are also present in the solid state. This methodology can be extended to include cocrystals, polymorphs (including solvates) and protein-ligand interactions at the active site.

scholarly journals Intermolecular interactions in molecular crystals: what’s in a name?

2017 ◽  
Vol 203 ◽  
pp. 93-112 ◽  
Author(s):  
Alison J. Edwards ◽  
Campbell F. Mackenzie ◽  
Peter R. Spackman ◽  
Dylan Jayatilaka ◽  
Mark A. Spackman
Keyword(s):  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Crystal Engineering ◽  
Molecular Electrostatic Potential ◽  
Molecular Crystals ◽  
Interaction Energies ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Crystal Properties ◽  
Tetrel Bonds

Structure–property relationships are the key to modern crystal engineering, and for molecular crystals this requires both a thorough understanding of intermolecular interactions, and the subsequent use of this to create solids with desired properties. There has been a rapid increase in publications aimed at furthering this understanding, especially the importance of non-canonical interactions such as halogen, chalcogen, pnicogen, and tetrel bonds. Here we show how all of these interactions – and hydrogen bonds – can be readily understood through their common origin in the redistribution of electron density that results from chemical bonding. This redistribution is directly linked to the molecular electrostatic potential, to qualitative concepts such as electrostatic complementarity, and to the calculation of quantitative intermolecular interaction energies. Visualization of these energies, along with their electrostatic and dispersion components, sheds light on the architecture of molecular crystals, in turn providing a link to actual crystal properties.

The electronic spectra of mixed crystals

1963 ◽  
Vol 271 (1345) ◽  
pp. 207-217 ◽  
Keyword(s):  
Intermolecular Interactions ◽  
Electronic Spectra ◽  
Mixed Crystal ◽  
Electronic States ◽  
Dipole Approximation ◽  
Mixed Crystals ◽  
Excited Electronic States ◽  
Guest Molecules ◽  
Rough Approximation ◽  
Crystal Properties

The excited electronic states of dilute mixed crystals are discussed in terms of the theory of intermolecular interactions in dipole-dipole approximation. Resonance interactions of the Davydov type, which are of the first importance in pure crystals, are absent. However, interactions between host and guest molecules are generally of com parable importance to second-order interactions in pure crystals, and lead to similar changes in absolute absorption intensities and polarization ratios. There is a substantial departure from oriented-gas behaviour, which can be regarded as only a rough approximation to mixed crystal properties.

scholarly journals Bridging Crystal Engineering and Drug Discovery by Utilizing Intermolecular Interactions and Molecular Shapes in Crystals

2019 ◽  
Vol 131 (47) ◽  
pp. 16936-16940 ◽  
Author(s):  
Peter R. Spackman ◽  
Li‐Juan Yu ◽  
Craig J. Morton ◽  
Michael W. Parker ◽  
Charles S. Bond ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Intermolecular Interactions ◽  
Crystal Engineering
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