Small carbon‐carbon couplings in monosubstituted benzenes – their signs and magnitudes determined by HCSE method |
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| Authors: | Vratislav Blechta Jan Schraml |
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| Institution: | Institute of Chemical Process Fundamentals of the ASCR, , v.v.i., Prague 6, Czech Republic |
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| Abstract: | Signed values of all intra‐ring 2,3,4J(C,C) couplings in nine monosubstituted benzenes (C6H5‐X where X = F, Cl, Br, CH3, OCH3, Si(CH3)3, C ≡ N, NO, NO2) are experimentally determined as well as nine couplings to substituent carbons. It is confirmed that while all the vicinal intra‐ring 3J(C,C) are positive and all geminal 2J(C2,C4) are negative, both signs are found for geminal 2J(C1,C3) couplings. All the determined signs agree with those already predicted by theoretical calculations. Copyright © 2013 John Wiley & Sons, Ltd. |
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| Keywords: | NMR 13C carbon‐carbon coupling coupling sign HCSE SLAP INADEQUATE monosubstituted benzenes |
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