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Intriguing E…E' bonding in [Nap(EPh)(E'Ph)] •+ (E, E'=O, S, Se, Te)
Author(s) -
Wang Weihua,
Sun Zheng,
Meng Lingpeng,
Li Xiaoyan
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25143
Subject(s) - homonuclear molecule , heteronuclear molecule , chemistry , covalent bond , crystallography , chemical bond , density functional theory , atom (system on chip) , stereochemistry , computational chemistry , molecule , nuclear magnetic resonance spectroscopy , organic chemistry , computer science , embedded system
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.