Computed NMR Shielding Effects over Fused Aromatic / Antiaromatic Hydrocarbons
Abstract
:1. Introduction
2. Results and Discussion
2.1. Benzene fused to cyclobutadiene
2.2. Benzene fused to cyclopentadienyl anion
2.3. Benzene fused to tropylium ion
3. Computational Section
4. Conclusions
Acknowledgements
References and Notes
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Δσ and (NICS(1)) in ppm above center of ring: | |||
---|---|---|---|
Structure | A | B | C |
1 | 0.71 (-5.52) | -1.56 (10.70) | -- |
2 | 2.96 (-12.90) | -- | -- |
3 | -- | -2.83 (17.42) | -- |
4 | -0.08 (-4.43) | -2.11 (13.46) | -- |
5 | -0.29 (-0.91) | -0.54 (1.01) | -- |
6 | -0.05 (-1.92) | -0.01 (-2.85) | -- |
7 | 1.55 (-8.13) | -0.41 (7.50) | -- |
8 | 1.30 (-7.33) | -0.73 (7.86) | 0.69 (-5.63) |
9 | 2.01 (-9.82) | -0.13 (3.74) | 0.28 (-3.17) |
10 | 2.39 (-10.99) | 0.18 (0.72) | -0.27 (-0.79) |
Δσ and (NICS(1)) in ppm above center of ring: | |||
---|---|---|---|
Structure | A | B | C |
11 | 2.36 (-12.35) | 2.32 (-16.97) | -- |
12 | -- | 1.17 (-14.03) | |
13 | 2.93 (-12.56) | 2.61 (-15.76) | -- |
14 | -- | 4.52 (-11.22) | |
15 | 4.51 (-14.35) | 4.52 (-10.56) | -- |
16 | 4.18 (-13.41) | 4.22 (-8.46) | -- |
17 | 3.64 (-11.91) | 3.40 (-4.72) | 3.66 (-12.13) |
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Martin, N.H.; Teague, M.R.; Mills, K.H. Computed NMR Shielding Effects over Fused Aromatic / Antiaromatic Hydrocarbons. Symmetry 2010, 2, 418-436. https://doi.org/10.3390/sym2010418
Martin NH, Teague MR, Mills KH. Computed NMR Shielding Effects over Fused Aromatic / Antiaromatic Hydrocarbons. Symmetry. 2010; 2(1):418-436. https://doi.org/10.3390/sym2010418
Chicago/Turabian StyleMartin, Ned H., Mathew R. Teague, and Katherine H. Mills. 2010. "Computed NMR Shielding Effects over Fused Aromatic / Antiaromatic Hydrocarbons" Symmetry 2, no. 1: 418-436. https://doi.org/10.3390/sym2010418