Table 1 Experimental and DFT-estimated hyperfine parameters of 1Mu.

From: Muon spectroscopy of a 12-phosphatetraphene with extremely efficient radical trapping properties

Parameter

Experimental

1Mu_normalc [Fig. 5a]

1Mu_flatc [Fig. 5b]

1Mu_flat-modifiedd [Fig. 5c]

Muon hfc/MHz

307.0a

211.4 (237.4)e (223.7)f

294.8 (328.6)e

304.5 (341.3)e

31P hfc/MHz

127.5

148.2 (156.3)e (81.3)f

80.5 (87.0)e

128.3 (137.7)e

∆Etotal/kcal mol–1

–

0.00 (+ 0.69)e (+ 4.08)f

+ 1.59 (+ 2.24)e

+ 2.44 (+ 3.17)e

∆EZPE(Mu-H)g/kcal mol–1

–

11.03

10.56

10.44

  1. aTF-µSR, THF solution, 309 K. bTF-µSR, THF solution, 309 K. cUB3LYP/def2-SVP. dUB3LYP/def2-SVP. The metric parameters except for the C3⋅⋅⋅P–Mu(H) angle of 103.0° are identical with 1Mu_flat. eUB3LYP/def2-SVP. The P–Mu distance is 4% elongated from 1Mu_flat. fUB3LYP/def2-SVP. Except for the C3⋅⋅⋅P–Mu(H) angle of 105.0°, the metric parameters are identical with 1Mu_normal. gUB3LYP/def2-SVP. The zero-point energy difference between muonium of 0.1134 amu and hydrogen for each optimized or modified structure.
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