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Multinuclear NMR Characterization of Cyanuric Fluoride (2,4,6‐Trifluoro‐1,3,5‐triazine)
Author(s) -
Fresno Nieves,
PérezFernández Ruth,
Luisa Jimeno M.,
Alkorta Ibon,
SánchezSanz Goar,
Elguero José,
Del Bene Janet E.
Publication year - 2012
Publication title -
journal of heterocyclic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.321
H-Index - 59
eISSN - 1943-5193
pISSN - 0022-152X
DOI - 10.1002/jhet.1076
Subject(s) - chemistry , cyanuric acid , isotopomers , coupling constant , triazine , fluoride , chemical shift , molecule , computational chemistry , crystallography , inorganic chemistry , organic chemistry , melamine , physics , particle physics
Although 2,4,6-trifluoro-1,3,5-triazine, C 3F 3N 3, 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. © 2012 HeteroCorporation.Peer Reviewe