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Prediction of carbon-13 NMR chemical shift of alkanes with rooted path vector

✍ Scribed by L.P. Zhou; L.L. Sun; Y. Yu; W. Lu; Z.L. Li

Book ID
108181077
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
441 KB
Volume
25
Category
Article
ISSN
1093-3263

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## Abstract A new incremental scheme for the calculation of the ^13^C NMR chemical shifts in polysubstituted benzenes with homogeneous substituents was derived and applied to spectral prediction for C~6~X~n~H~6βˆ’n~ where Xο£ΎCH~3~, C~2~H~5~, __i__‐C~3~H~7~, CF~3~, F, Cl, Br, COOH. Owing to the use of