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. 2011 Jan 5;16(1):319–335. doi: 10.3390/molecules16010319

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© 2011 by the authors;

licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).

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Experimental chemical shifts (δ_exp, CD₃Cl) in hexamethylene-1,6-bis(N,N-dimethyl-N-dodecylammonium bromide) (1) vs. the isotropic magnetic shielding (σ_calc) from the GIAO/HF/3-21G(d,p) calculations for molecules δ_exp = a + b·σ_calc : (a) ¹³C and (b) ¹H.