THEORETICAL-STUDIES OF THE STRUCTURE AND STABILITY OF AG(C6H6)(N)(+) (N = 1 AND 2)

Authors
MA NL NG KM TSANG CW
Citation
Nl. Ma et al., THEORETICAL-STUDIES OF THE STRUCTURE AND STABILITY OF AG(C6H6)(N)(+) (N = 1 AND 2), Chemical physics letters, 277(4), 1997, pp. 306-310
Citations number
14
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
277
Issue
4
Year of publication
1997
Pages
306 - 310
Database
ISI
SICI code
0009-2614(1997)277:4<306:TOTSAS>2.0.ZU;2-Z
Abstract
Ab initio molecular orbital techniques are used to probe the structure and stability of Ag(C6H6)(+) and Ag(C6H6)(2)(+) recently observed in electrospray ionization mass spectra. Of all the Ag(C6H6)(+) structure s investigated, the C-6v complex is the most stable. Our calculated fi rst binding energy of benzene to Ag+ is in agreement with the experime ntal value and the second binding energy of benzene to Ag+ is estimate d to be 114 (10) kJ mol(-1). (C) 1997 Elsevier Science B.V.