A previous model for the calculation of proton chemical shifts in substituted alkanes based upon partial atomic charges and steric interactions has been modiรed by the replacement of the CรC bond anisotropy term with an orientation-dependent c e โ ect (i.e. C ร C ร C ร H). The new scheme (CHARGE5) pr
โฆ LIBER โฆ
3C chemical shift anisotropy and CH bond length in diacetylene
โ Scribed by V.R Cross; J.S Waugh
- Book ID
- 103188717
- Publisher
- Elsevier Science
- Year
- 1977
- Weight
- 82 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0022-2364
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## Abstract Oneโbond deuteriumโinduced isotope shifts of ^13^C NMR (^1^ฮ) for 106 sp^2^โhybridized carbons are discussed in terms of C๏ฃฟH bond lengths. ^1^ฮ correlates linearly with the related C๏ฃฟH bond length calculated by the MNDO MO method by the equation ^1^ฮ(ppb)=8350 __r__~C๏ฃฟH~ (ร ) โ 8824.