Further ESR studies of the cyclic sulphur nitride radical S3N2+ with a Q‐band spectrometer

Abstract

AbstractFrom measurements made with both Q‐band and X‐band ESR spectrometers on powder samples enriched in 33S, it has proved possible to establish with improved precision the 33S hyperfine interaction tensors of the cyclic inorganic free radical 1,2,4,3,5,‐trithiadiazolyl, equation image . The best set of spectral parameters consistent with all of the data presently available is g = (2.0013, 2.0060, 2.0252), a(215N) = (36.4, <0.5, <0.5) MHz, a(233S) = (108.0, −15, −17.0) MHz and a(133S) = (−37.0, 10, 2) MHz, where tensor components are in the order x, y, z and x is the direction perpendicular to the molecular plane. The anisotropic parts of the hyperfine tensors lead to estimates for the unparied spin population in the atomic px orbitals perpendicular to the atomic plane of 42% (2S), 15% (2N) and (−) 16% (1S). A quadrupolar tensor e2Qq = (±32, ∓28, ∓4) MHz determined for the two equivalent 33S nuclei is consistent with the proposed electronic structure of the free radical.