Computed NMR Shielding Effects over Fused Aromatic / Antiaromatic Hydrocarbons
Through-space isotropic NMR shielding values of a perpendicular diatomic hydrogen probe moved in a 0.5 Å grid 2.5 Å above several polycyclic aromatic/antiaromatic ring and aromatic/aromatic hydrocarbons were computed with Gaussian 03 at the GIAO HF/6-31G(d,p) level. Combinations of benzene fused wit...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2010-03-01
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| Series: | Symmetry |
| Subjects: | |
| Online Access: | http://www.mdpi.com/2073-8994/2/1/418/ |