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. 2017 Jun 8;22(6):953. doi: 10.3390/molecules22060953

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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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Drawings of the NBOs involved in the second order interaction between (PhSe)₂Zn and the THF fragments in the compound (PhSe)₂Zn·2THF at the DFT-optimized geometry (energy difference 0.7465 a.u.; interaction energy 25.77 kcal·mol⁻¹). Left: filled NBO LP localized on the oxygen donor atom of one THF solvent fragment (NBO #127, 34.45% s and 65.54% p character). Right: virtual NBO LP* localized on the Zn center (NBO #124, 9.51% s and 90.35% p character). Cutoff value: 0.1 |e|. Hydrogen atoms have been omitted for clarity. (Grey = Carbon; Red = Oxygen; Yellow = Selenium; Violet = Zinc).