Please use this identifier to cite or link to this item:
https://hdl.handle.net/1959.11/1389
Title: | Fingerprinting intermolecular interactions in molecular crystals | Contributor(s): | Spackman, Mark Arthur (author); McKinnon, Joshua (author) | Publication Date: | 2002 | DOI: | 10.1039/b203191b | Handle Link: | https://hdl.handle.net/1959.11/1389 | Abstract: | We have recently described a remarkable new way of exploring packing modes and intermolecular interactions in molecular crystals using a novel partitioning of crystal space. These molecular Hirshfeld surfaces reflect intermolecular interactions in a novel visual manner, offering a hitherto unseen picture of molecular shape in a crystalline environment. The surfaces encode information about all intermolecular interactions simultaneously, but sophisticated interactive graphics are required in order to extract the information most efficiently. To overcome this we have devised a two-dimensional mapping which summarizes quantitatively the nature and type of intermolecular interaction experienced by a molecule in the bulk, and presents it in a convenient graphical format. The mapping takes advantage of the triangulation of the Hirshfeld surfaces, and plots the fraction of points on the surface as a function of the closest distances from the point to nuclei inside and outside the surface. In this manner all interaction types (for example, hydrogen bonding, close and distant van der Waals contacts, C–H···π interactions, π–π stacking) are readily identifiable, and it becomes a straightforward matter to classify molecular crystals by the nature of interactions, and to rapidly identify similarities and differences which can become obscured when examining crystal packing diagrams. These plots are a novel visual representation of all the intermolecular interactions simultaneously, and are unique for a given crystal structure and polymorph. Applications to a wide variety of molecular crystals and intermolecular interactions are presented, including polymorphic systems, as well as crystals where Z' > 1. | Publication Type: | Journal Article | Source of Publication: | CrystEngComm, 4(66), p. 378-392 | Publisher: | Royal Society of Chemistry | Place of Publication: | United Kingdom | ISSN: | 1466-8033 | Fields of Research (FoR) 2008: | 030606 Structural Chemistry and Spectroscopy | Peer Reviewed: | Yes | HERDC Category Description: | C1 Refereed Article in a Scholarly Journal |
---|---|
Appears in Collections: | Journal Article |
Files in This Item:
File | Description | Size | Format |
---|
SCOPUSTM
Citations
3,038
checked on Mar 23, 2024
Page view(s)
1,046
checked on Mar 31, 2024
Items in Research UNE are protected by copyright, with all rights reserved, unless otherwise indicated.