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Estimation of the chemical shifts of aromatic protons using additive increments

✍ Scribed by Beeby, Jane.; Sternhell, Sever.; Hoffman-Ostenhof, T.; Pretsch, Erno.; Simon, Wilhelm.

Book ID
126791377
Publisher
American Chemical Society
Year
1973
Tongue
English
Weight
308 KB
Volume
45
Category
Article
ISSN
0003-2700

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## Abstract Forty‐five proton chemical shifts in 14 aromatic molecules have been calculated at several levels of theory: Hartree–Fock and density functional theory with several different basis sets, and also second‐order MΓΈller–Plesset (MP2) theory. To obtain consistent experimental data, the NMR s