Intriguing E…E' bonding in [Nap(EPh)(E'Ph)]•+ (E,E'=O,S, Se,Te) |
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| Authors: | Weihua Wang Zheng Sun Lingpeng Meng Xiaoyan Li |
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| Affiliation: | 1. College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang, China;2. Key Laboratory of Inorganic Nano‐Materials of Hebei Province, Shijiazhuang, China |
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| Abstract: | The nature of E···E' bonding in homonuclear (E = E') and heteronuclear (E ≠ E') Nap(EPh)(E'Ph)]?+ (E, E' = O, S, Se, and Te) radical cations has been investigated by quantum chemistry and the topological analysis of electron density. The calculation results show that the E···E' bonding in the title compounds occurs through attractive interactions; O···E' (E'=O, S, Se, and Te) bonding are electrostatic interactions, and the others have a partial covalent character. The nature of E···E' bonding varies periodically, with the changes of E' atoms going from the lighter to the heavier (O, S, Se, and Te). Both in homonuclear and heteronuclear Nap(EPh)(E'Ph)]?+, for the same E atom, a heavier E' atom means stronger E···E/E' bonding, a more covalent character of the E···E' bond, and more spin electron density transfers from benzene rings to the E···E' group. © 2016 Wiley Periodicals, Inc. |
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| Keywords: | E… E' bonding topological analysis of electron density periodicity electrostatic interaction spin density |
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