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. 2017 Oct 17;22(10):1744. doi: 10.3390/molecules22101744

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© 2017 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 (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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The linear regressions between experimental and B3LYP/6-311++G(d,p) calculated (a) ¹³C-NMR chemical shifts for in gas phase (b) ¹¹B-NMR chemical shifts in gas phase I–III.