Interplay between the crystal stability and the energy of the molecular conformation. Issue 14 (19th March 2021)

• Record Type: Journal Article
• Authors: Dyk, Konrad; Baran, Łukasz; Rżysko, Wojciech; Stankevič, Marek; Kamiński, Daniel M.
• Is Part Of: CrystEngComm. Volume 23:Issue 14(2021)
• Page Start: 2683
• Page End: 2694
• Publication Date: 2021-03-19
• Subjects: Crystals -- Periodicals; Crystal growth -- Periodicals; Crystallography -- Periodicals; Cristaux -- Périodiques; Cristaux -- Croissance -- Périodiques; Cristallographie -- Périodiques; 548
• DOI: 10.1039/d0ce01673j
• Languages: English
• ISSNs: 1466-8033

Abstract

Abstract : The lattice energy is the main factor in determining the structure even if the molecules adopt a less energetically favorable conformation. Abstract : A specially designed new compound, 5, 5′-bis(4-hydroxyphenyl)-2, 2′-dihydroxy-1, 1′-biphenyl, can crystallize in different crystallographic systems. The molecule adopts the C -conformation for the torsion angle of around 60° and the T -conformation for the angle of around 130°, which differ in energy by ∼0.8 kJ mol −1 . Theoretical studies for the gaseous phase show that the C -conformer has a lower energy. However, crystallization experiments show that the most stable crystal structure consists of only the energetically less stable T -conformer. On the other hand, fast crystal growth at low temperature and crystal growth after milling both lead to the formation of metastable crystals in which the studied molecule adopts the C -conformation. Our study shows that the total crystal net energy is the main factor in determining the molecular conformations even if the molecular conformation has a higher energy in the gaseous phase.