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. 2016 Nov 7;6:36682. doi: 10.1038/srep36682

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Copyright © 2016, The Author(s)

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Electrostatic potential isosurfaces for one half fragments of (a, L = -CH₂-CH₂-) compound 1, (b, L = -C(H) = N-) compound 2, (c, L = -O-CH₂-) compound 3, (d L = -OC(O)-) compound 4 and (e, L = -C≡C-) compound 5, as calculated at the B3LYP/6-31G(d) level of theory on geometries optimised at the same level of theory. Values range from – 220 kJ mol⁻¹ (orange/red) to +150 kJ mol⁻¹ (blue/purple).