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Reactivity of contact ion pairs in a charged monotopic receptor.pdf

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Reactivity of contact ion pairs in a charged monotopic receptor.pdf

G Model MASPEC-15646; No. of Pages 6 ARTICLE IN PRESS International Journal of Mass Spectrometry xxx (2016) xxx–xxx Contents lists available at ScienceDirect International Journal of Mass Spectrometry journal homepage: /locate/ijms Reactivity of contact ion pairs in a charged monotopic receptor? Antonello Filippi a, Maria Elisa Crestoni a, Caterina Fraschetti a, Maria Montagna a, Laura Guarcini a, Enrico Marcantoni b, Marco Glucini b, Maurizio Speranza a,? a Dipartimento di Chimica e Tecnologie del Farmaco, Università “La Sapienza”, Roma, Italy b Scuola di Scienze e Tecnologie, Divisione Chimica, Università di Camerino, 62032, Camerino (MC), Italy article info Article history: Received 23 May 2016 Received in revised form 27 July 2016 Accepted 12 August 2016 Available online xxx Keywords: Ab initio molecular dynamics Contact ion pairs ESI-FT-ICR Ion/molecule reactions Monotopic receptors abstract An integrated FT-ICR and computational approach has been employed to investigate the gas phase structure and reactivity of ESI-formed complexes between organic and inorganic acids (HX) and a K+containing hexaazamacrocycle (M). Two limiting structures are available to those complexes, either the classical [MK+·XH] or the zwitterionic [MH+·K+·X?] one, with the latter prevailing over the ?rst by increasing the gas-phase acidity of the HX ligand. Both structures undergo the HX displacement when reacting with 2,4-pentanedione (P0) and its 1,1,1-tri?uoro (P3) and 1,1,1,5,5,5-hexa?uoro (P6) derivatives. The HX displacement ef?ciency is found to depend not only on the speci?c structure of the complex, but also on the acid/base properties of the diones. Among them, P3 displays the lowest reactivity towards the [MK+·XH] complexes. These ?ndings are consistent with the co-existence of a direct HA-to-HX and a base-catalyzed A?-to-HX substitution channels. The P0 P3 P6 reactivity order, observed towards the zwitterionic [MH+·K+·X?] complexes, points to a HX displacement mechanism whos