Modelling analysis of the structure and porosity of covalent triazine-based frameworks. Issue 2 (21st November 2014)

• Record Type: Journal Article
• Authors: Reece, Christian; Willock, David J.; Trewin, Abbie
• Is Part Of: Physical chemistry chemical physics. Volume 17:Issue 2(2015)
• Page Start: 817
• Page End: 823
• Publication Date: 2014-11-21
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c4cp04046e
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : We assess structure directing effects and potential origins of structural order and formulate basic rules relating building block structure to porosity properties. Abstract : Varying degrees of order have been found experimentally for a series of covalent triazine-based frameworks (CTFs) when synthesised under different reaction conditions. Here, we use molecular modelling to discuss the potential origins of this structural order by analysis of the node and strut building blocks. We use a combination of small model structures based on DFT optimised monomer units and more extended simulations using automated structure growth and molecular dynamics to discuss the influence of the strut structure on the local crystallinity of these materials.