DOI: 10.1002/jhet.1076

Multinuclear NMR Characterization of Cyanuric Fluoride (2,4,6-Trifluoro-1,3,5-triazine)

Although 2,4,6-trifluoro-1,3,5-triazine, C₃F₃N₃, is a highly symmetrical molecule, its NMR parameters can be obtained by reducing its symmetry through the introduction of ¹⁴N/¹⁵N and ¹²C/¹³C isotopomers. Experimental and computed chemical shifts of cyanuric fluoride have been obtained for ¹³C, ¹⁵N, and ¹⁹F. Spin-spin coupling constants have been measured and compared with previous experimental data and with the complete set of computed EOM-CCSD coupling constants.