Inside Back Cover: Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129Xe NMR Spectroscopy (Chem. Eur. J. 22/2017). Issue 22 (15th February 2017)

• Record Type: Journal Article
• Authors: Selent, Marcin; Nyman, Jonas; Roukala, Juho; Ilczyszyn, Marek; Oilunkaniemi, Raija; Bygrave, Peter J.; Laitinen, Risto; Jokisaari, Jukka; Day, Graeme M.; Lantto, Perttu
• Is Part Of: Chemistry. Volume 23:Issue 22(2017)
• Page Start: 5386
• Page End: 5386
• Publication Date: 2017-02-15
• Subjects: computational chemistry -- crystal structure prediction -- density functional theory -- first principles modelling -- Xe NMR spectroscopy; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201700348
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract : A new method to determine the structure of porous solids provides the likely ortho‐ and meta‐ fluorophenol xenon clathrate structures. They are selected from an ensemble of hypothetical host frameworks generated by crystal structure prediction (CSP) by comparing the 129Xe powder NMR spectra with detailed NMR shielding tensor first principles calculations. More information can be found in the Full Paper by G. M. Day, P. Lantto et al. onpage 5258 ff.