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

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

2019 ◽  
Vol 58 (47) ◽  
pp. 16780-16784 ◽  
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

scholarly journals On atom–atom `short contact' bonding interactions in crystals

IUCrJ ◽  
2015 ◽  
Vol 2 (2) ◽  
pp. 161-163 ◽  
Author(s):  
Claude Lecomte ◽  
Enrique Espinosa ◽  
Cherif F. Matta
Keyword(s):  
Intermolecular Interactions ◽  
Structural Stability ◽  
Crystal Engineering ◽  
Alternative View ◽  
Short Contact ◽  
Bond Path ◽  
Individual Atom ◽  
Present Essay

Professor Dunitz questions the usefulness of ascribing crystalline structural stability to individual atom–atom intermolecular interactions viewed as bonding (hence stabilizing) whenever linked by a bond path. An alternative view is expressed in the present essay that articulates the validity and usefulness of the bond path concept in a crystallographic and crystal engineering context.

Directional Weak Intermolecular Interactions: σ-Hole Bonding

2010 ◽  
Vol 63 (12) ◽  
pp. 1598 ◽  
Author(s):  
Jane S. Murray ◽  
Kevin E. Riley ◽  
Peter Politzer ◽  
Timothy Clark
Keyword(s):  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Electrostatic Potential ◽  
Crystal Engineering ◽  
Molecular Electrostatic Potential ◽  
Weak Interactions ◽  
Halogen Bonding ◽  
Donor Atom ◽  
Weak Intermolecular Interactions ◽  
Special Case

The prototypical directional weak interactions, hydrogen bonding and σ-hole bonding (including the special case of halogen bonding) are reviewed in a united picture that depends on the anisotropic nature of the molecular electrostatic potential around the donor atom. Qualitative descriptions of the effects that lead to these anisotropic distributions are given and examples of the importance of σ-hole bonding in crystal engineering and biological systems are discussed.

Conformational differences and intermolecular C—H...N interactions in three polymorphs of a bis(pyridinyl)-substituted benzimidazole

2016 ◽  
Vol 72 (11) ◽  
pp. 867-874 ◽  
Author(s):  
David K. Geiger ◽  
Matthew R. DeStefano
Keyword(s):  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Crystal Engineering ◽  
Density Functional ◽  
Molecular Conformation ◽  
Molecular Structures ◽  
Acta Cryst ◽  
Space Groups ◽  
Polymorphic Forms

The structural characterization of several polymorphic forms of a compound allow the interplay between molecular conformation and intermolecular interactions to be studied, which can contribute to the development of strategies for the rational preparation of materials with desirable properties and the tailoring of intermolecular interactions to produce solids with predictable characteristics of interest in crystal engineering. The crystal structures of two new polymorphs of 5,6-dimethyl-2-(pyridin-2-yl)-1-[(pyridin-2-yl)methyl]-1H-benzimidazole, C20H18N4, are reported. The previously reported polymorph, (1) [Geiger & DeStefano (2014).Acta Cryst.E70, o365], exhibits the space groupC2/c, whereas polymorphs (2) and (3) presented here are in thePnmaandP\overline{1} space groups, respectively. The molecular structures of the three forms differ in their orientations of the 2-(pyridin-2-yl)- and 1-[(pyridin-2-yl)methyl]- substituents. Density functional theory (DFT) calculations show that the relative energies of the molecule in the three conformations follows the order (1) < (2) < (3), with a spread of 10.6 kJ mol−1. An analysis of the Hirshfeld surfaces shows that the three polymorphs exhibit intermolecular C—H...N interactions, which can be classified into six types. Based on DFT calculations involving pairs of molecules having the observed interactions, the C—H...N energy in the systems explored is approximately −11.2 to −14.4 kJ mol−1.

ChemInform Abstract: Molecular and Crystal Engineering in the Design of Organic Solids with Ferromagnetic Intermolecular Interactions

ChemInform ◽  
2010 ◽  
Vol 25 (10) ◽  
pp. no-no
Author(s):  
J. VECIANA ◽  
C. ROVIRA ◽  
E. HERNANDEZ ◽  
E. MOLINS ◽  
M. MAS
Keyword(s):  
Intermolecular Interactions ◽  
Crystal Engineering ◽  
Organic Solids

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 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.

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