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79953837024
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ST values; diradical 1, aza- m -xylylene, and m -xylylene were treated at the UB3LYP/6-311+G(d,p) + ZPVE level and the OHPQ diradical at the UB3LYP/6-311G(d,p) + ZPVE level
-
ST values; diradical 1, aza- m -xylylene, and m -xylylene were treated at the UB3LYP/6-311+G(d,p) + ZPVE level and the OHPQ diradical at the UB3LYP/6-311G(d,p) + ZPVE level.
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23
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45449124752
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For the correction for spin contamination, see
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79953875609
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ST were not significant (see Figure S15 and Table S3 in the SI)
-
ST were not significant (see Figure S15 and Table S3 in the SI).
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25
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0000376914
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Neese, F.1
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35
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79953853601
-
-
The D and A tensors were calculated at the B3LYP/EPR-II level on the basis of electron spin-spin dipolar coupling
-
The D and A tensors were calculated at the B3LYP/EPR-II level on the basis of electron spin-spin dipolar coupling.
-
-
-
-
36
-
-
33751323830
-
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-1 in m -xylylene. See
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37
-
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0037855229
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-1 for m -xylylene was computed at the CASSCF(6,6)/cc-pVDZ level. See
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Havlas, Z.1
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38
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79953882728
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-1
-
-1.
-
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39
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34548186153
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84981918626
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-
-
79953904265
-
-
In the presence of oxygen, the nitroxide diradical corresponding to 2 would be expected because N - tert -butylanilino monoradicals react with oxygen to provide nitroxides (see ref 15). However, we isolated only diamagnetic products (see the SI)
-
In the presence of oxygen, the nitroxide diradical corresponding to 2 would be expected because N-tert -butylanilino monoradicals react with oxygen to provide nitroxides (see ref 15). However, we isolated only diamagnetic products (see the SI).
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