Structural Assignment of Fluorocyclobutenes by 19 F NMR Spectroscopy – Comparison of Calculated 19 F NMR Shielding Constants with Experimental 19 F NMR Shifts

• Published in: European Journal of Organic Chemistry
• Main Authors: Kučnirová, Kateřina, Šimůnek, Ondřej, Rybáčková, Markéta, Kvíčala, Jaroslav
• Other Authors: Ministry of Education, Youth and Sports
• Format: Article in Journal/Newspaper
• Language: English
• Published: Wiley 2018
• Subjects: Hartree; Orca
• Online Access: http://dx.doi.org/10.1002/ejoc.201800482; https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fejoc.201800482; https://onlinelibrary.wiley.com/doi/full/10.1002/ejoc.201800482

Although the optimized reduction of perfluorocyclobutene with LiAlH 4 gave a quantitative yield of the target 3,3,4,4‐tetrafluorocyclobut‐1‐ene, unoptimized reductions led to complex inseparable mixtures of fluorocyclobutenes. These mixtures showed highly complex 19 F NMR spectra, the assignment of...