Journal ArticleDOI
Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals
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TLDR
This approach is applied to a sample of organic molecular crystals with known bending, shearing and brittle behaviour, to illustrate its use in rationalising their mechanical behaviour at a molecular level.About:
This article is published in Chemical Communications.The article was published on 2015-02-17. It has received 442 citations till now. The article focuses on the topics: Topology (chemistry) & Anisotropy.read more
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CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals
Peter R. Spackman,Michael J. Turner,Joshua J. McKinnon,Stephen K. Wolff,Daniel J. Grimwood,Dylan Jayatilaka,Mark A. Spackman +6 more
TL;DR: CrystalExplorer is a native cross-platform program for the visualization and investigation of molecular crystal structures and its successor, CrystalExplorer 2, is available for iOS and Android.
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CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems
TL;DR: The accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals are extended to a broad range of crystals by calibration against density functional results for molecule/ion pairs extracted from 171 crystal structures.
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Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing
TL;DR: This contribution highlights tools for this analysis such as Crystal Explorer and NCIPLOT, which are used to evaluate the nature, i.e. attractive/weakly attractive/repulsive, of specific contacts.
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Crystal Engineering of Hand-Twisted Helical Crystals.
TL;DR: A strategy is outlined for the design of hand-twisted helical crystals, a new type of bendable crystals in which plastic behavior is seen with a fair degree of isotropic character in the crystal packing.
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Dual‐Mode Light Transduction through a Plastically Bendable Organic Crystal as an Optical Waveguide
Luca Catalano,Durga Prasad Karothu,Stefan Schramm,Ejaz Ahmed,Rachid Rezgui,Timothy J. Barber,Antonino Famulari,Panče Naumov,Panče Naumov +8 more
TL;DR: This prototypical dual-mode organic optical crystalline fiber brings mechanically compliant molecular organic crystals closer to applications as novel light-transducing media for wireless transfer of information in all-organic micro-optoelectronic devices.
References
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Hirshfeld surface analysis
TL;DR: In the last few years, the analysis of molecular crystal structures using tools based on Hirshfeld surfaces has rapidly gained in popularity as mentioned in this paper, which represents an attempt to venture beyond the current paradigm of nuclear distances and angles, crystal packing diagrams with molecules represented via various models, and to view molecules as organic wholes.
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Supramolecular Synthons in Crystal Engineering—A New Organic Synthesis
TL;DR: In this article, the authors show that crystal engineering is a new organic synthesis, and that rather than being only nominally relevant to organic chemistry, this subject is well within the mainstream, being surprisingly similar to traditional organic synthesis in concept.
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Crystal engineering: from molecule to crystal.
TL;DR: This Perspective provides a brief historical introduction to crystal engineering itself and an assessment of the importance and utility of the supramolecular synthon, which is one of the most important concepts in the practical use and implementation of crystal design.
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Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals
TL;DR: In this paper, a detailed discussion is given of molecular electrostatic potentials for a large number of small symmetric, cyclic molecules that crystallize in space groupsP41212 or P43212, with a focus on the qualitative insight that can be obtained and the ways in which this complements the intermolecular electrostatic energies recently reported for some of these materials.
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Isostructurality, Polymorphism and Mechanical Properties of Some Hexahalogenated Benzenes: The Nature of Halogen⋅⋅⋅Halogen Interactions
C. Malla Reddy,Michael T. Kirchner,Ravi C. Gundakaram,K. Anantha Padmanabhan,Gautam R. Desiraju +4 more
TL;DR: Both chemical and geometrical models need to be considered for X...X interactions in hexahalogenated benzenes, where nonspecificity of the weak interlayer interactions here is demonstrated by the structure of twinned crystals of these compounds.