caa a22 4500 605512000 CHVBK 20210128100653.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00894-015-2584-6 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2584-6 Theoretical study of interactions between electron-deficient arenes and coinage metal anions [Elektronische Daten] [Yishan Chen, Fan Wang] The binding behavior of coinage metal anions with some electron-deficient arenes has been investigated by MP2 calculations, and the character of interactions in these complexes has been examined by NBO analysis. The results indicate that coinage metal anions can interact with electron-deficient arenes to form anion-π, strong σ-type and hydrogen-bonding complexes. The σ-type structure is the global minimum for triazine, trifluorotriazine, hexafluorobenzene and tricyanobenzene, and the hydrogen-bonding structure is the global minimum for trifluorobenzene. There exist some differences in the stability of anion-π complexes for coinage metal anions: the anion-π complexes of Au- are minima expect for triazine complex; the anion-π complexes of Ag- are minima expect for tricyanobenzene complex; and the anion-π complexes of Cu- are not minima expect for trifluorobenzene complex. The binding strength of anion-π and hydrogen-bonding complexes for Au- is larger than that for Ag- and Cu-, but the binding strength of σ complex displays a different sequence: Cu- > Au- > Ag-. The binding behavior of coinage metal anions is more similar to that of F- than that of Cl- and Br-. The relaxed potential energy surface scans for some selected systems have been performed to help understand the interactions between coinage metal anions with electron-deficient arenes. Springer-Verlag Berlin Heidelberg, 2015 Anion-π interaction nationallicence Coinage metal anions nationallicence Electron-deficient arenes nationallicence Hydrogen-bonding interaction nationallicence Potential energy surface nationallicence Chen Yishan School of Chemistry & Chemical Engineering, Qujing Normal University, 655011, Qujing, Yunnan, China aut Wang Fan School of Chemistry & Chemical Engineering, Qujing Normal University, 655011, Qujing, Yunnan, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-8 1610-2940 21:3<1 2015 21 894 https://doi.org/10.1007/s00894-015-2584-6 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2584-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chen Yishan School of Chemistry & Chemical Engineering, Qujing Normal University, 655011, Qujing, Yunnan, China aut NATIONALLICENCE 700 1- Wang Fan School of Chemistry & Chemical Engineering, Qujing Normal University, 655011, Qujing, Yunnan, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-8 1610-2940 21:3<1 2015 21 894