Intermolecular interactions between benzene and 1,3,5-triazine: a new tool for crystal engineering and molecular recognition

CrystEngComm ◽  
2005 ◽  
Vol 7 (18) ◽  
pp. 121 ◽  
Author(s):  
Franco Ugozzoli ◽  
Chiara Massera
Keyword(s):  
Molecular Recognition ◽  
Intermolecular Interactions ◽  
Crystal Engineering

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 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.

Weak Intermolecular Interactions and Molecular Recognition:  Structure and Dynamics of the Benzene and Pyridinep-tert-Butylcalix[4]arene Inclusions†

1999 ◽  
Vol 103 (48) ◽  
pp. 10604-10616 ◽  
Author(s):  
Eric B. Brouwer ◽  
Gary D. Enright ◽  
Christopher I. Ratcliffe ◽  
Glenn A. Facey ◽  
John A. Ripmeester
Keyword(s):  
Molecular Recognition ◽  
Intermolecular Interactions ◽  
Structure And Dynamics ◽  
Weak Intermolecular Interactions

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

scholarly journals The many lives of resorcinarene cavitands: from molecular recognition to crystal engineering

2018 ◽  
Vol 74 (a2) ◽  
pp. e115-e115
Author(s):  
Chiara Massera ◽  
Roberta Pinalli ◽  
Francesca Guagnini ◽  
Alessandro Pedrini ◽  
Enrico Dalcanale
Keyword(s):  
Molecular Recognition ◽  
Crystal Engineering ◽  
The Many
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