Fig. 5: Magnetic characterizations.
From: Solution-synthesized stable triaza[4]triangulene triradical with a quartet ground state
a cw-EPR spectrum of 1 in toluene at room temperature (gray) and simulation (red) using parameters of S = 3/2, g = 2.0033, 3×A(1H) = 6.72 MHz, 3×A(1H) = 6.61 MHz, 3×A(14N) = 4.39 MHz; b cw-EPR spectrum of 1 in toluene at 77 K (gray) with overlaid simulation (red) using parameters of S = 3/2, gx = gy = 2.0032, gz = 2.0026; 3×Azz (14N) = 9.5 MHz; |D| = 84.7 MHz, E = 0; inset showing the half-field transition under the same condition; c calculated spin density distribution at UB3LYP-D3(BJ)/def2-TZVP level (atoms with significant Mulliken spin populations are labeled) and experimentally determined hyperfine coupling constants (HFCCs) from fitting the cw-EPR spectrum (red) in comparison to those calculated at UB3LYP/EPR-II level (blue); d SQUID measurement data (circles) from polycrystalline 1 and the best fitting curves (lines).
