Computed NMR Shielding Effects over Fused Aromatic / Antiaromatic Hydrocarbons

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...

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Bibliographic Details
Main Authors: Katherine H. Mills, Mathew R. Teague, Ned H. Martin
Format: Article
Language:English
Published: MDPI AG 2010-03-01
Series:Symmetry
Subjects:
aromaticity
antiaromaticity
NMR shielding
fused hydrocarbons
GIAO
HF/6-31G(d,p)
NICS(1)
Online Access:http://www.mdpi.com/2073-8994/2/1/418/

Internet

http://www.mdpi.com/2073-8994/2/1/418/

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