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Isotope Exchange in Disulfur Monoxide-Water Charged Complexes: a Mass Spectrometric and Computational Study

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Isotope Exchange in Disulfur Monoxide-Water Charged Complexes: a Mass Spectrometric and Computational Study Isotope Exchange in Disulfur Monoxide-Water Charged Complexes: A Mass Spectrometric and Computational Study Giulia de Petris,a Anna Troiani,a Giancarlo Angelini,b Ornella Ursini,b Andrea Bottoni,c and Matteo Calvaresic a Dipartimento di Studi di Chimica e Tecnologia delle Sostanze Biologicamente Attive, Università “La Sapienza,” Rome, Italy b Istituto di Metodologie Chimiche, Area della Ricerca di Roma del CNR, Monterotondo Stazione, Rome, Italy c Dipartimento di Chimica “G. Ciamician,” Università degli Studi di Bologna, Bologna, Italy A hitherto unknown, isotope-exchange reaction is studied in ionized gaseous mixtures containing disulfur monoxide and water. The kinetics, mechanism, and intermediate of the ϩ reaction are investigated by experimental and theoretical methods. The reactivity of the S O˙ Ϫ 2 Ϫ cation with water is investigated under a wide range of pressures ranging from 10 7 to 10 4 Torr, by FT-ICR, TQ, and high-resolution CAD mass spectrometry. In the high-pressure limit the reaction proves to be a route to strongly bound sulfur-containing species. (J Am Soc Mass Spectrom 2007, 18, 1664–1671) © 2007 American Society for Mass Spectrometry ϩ he reactivity of the S2O˙ ion is almost unknown collisionally activated dissociation (CAD) mass spec- ·ϩ compared to the valence-shell isoelectronic O3 trometry, which allowed the necessary separation of ·ϩ and SO2 ions. The scant information available isobaric species containing different combinations of T ϩ adds to the difficulty to prepare S2O˙ by ionization of oxygen and sulfur atoms. The study, performed in the Ϫ7 Ϫ4 S2O, which is very unstable and not easily synthesizable wide pressure range 10 –10 Torr, demonstrates the withhighpurity[1].Despitebeingunstable,S2O can be occurrence of isotope exchange in all the investigated trapped in transition-metal complexes because of its regimes and indicates, in the high-pressure limit, a ␲-acceptorability[2].Thisinteractionhasalsobeen routetostronglyboundsulfur-containingspecies[11]. theoretically investigated in charged complexes, such as ϩ [MnS2O] [3].Thusfartheonlyexperimentallyob- O ϩ Materials and Methods served charged complex is [OCS S2O]˙ and, to our ϩ knowledge, the only investigated reaction of S2O˙ is FT-ICR (Fourier Transform-Ion Cyclotron thesulfur-atomtransferfromSCO[4,5]. Resonance) Experiments The knowledge of the reactions of S2O and its cation ϩ S2O˙ is important because disulfur monoxide is an The experiments were performed by use of an EXTREL atmospherically relevant species. It has been suggested FTMS 2001 mass spectrometer, equipped with modified that S2O is among the sulfur compounds that color the electronic and operative systems by IonSpec/Varian surface of Io and give similar spectral features to Inc. (Palo Alto, CA, USA), and with a MKS ion gauge Europa[6,7].EuropacontainsmorewaterthanEarth, controller type 290. S2O was prepared in situ in a glassy and data from the Galileo mission suggest the possible reactor by reaction of thionyl chloride SOCl2 and a existenceofawateroceanbeneaththesurface[8]. mixture of HgS and Ag2S (1:1 wt/wt), previously dried Moreover, magnetospheric ions and electrons from for 2 days at 393 K. The solid mixture was heated to the Io plasma torus sputter the water–ice surface 443 K, whereas the bulb containing SOCl2 was cooled producing neutral and ionic products in Europa’s by liquid nitrogen to obtain slow evaporation. The tenuousatmosphere[9,10]. glassy reactor was connected to a glassy trap containing In this work we have studied by mass spectrometric 4-Å molecular sieves kept at 253 K. To minimize the S2O techniques and computational methods the reaction and H2O concentrations in the ICR cell, the foreline ϩ between the S2O˙ ion and the water molecule, as a valve was opened during the experiment. The gaseous ϩ simple model for the reactivity of S2O˙ . The mixture, essentially formed by SO2,S2O, and minor O ϩ [S2O H2O]˙ complex was studied by high-resolution amounts of H2O, was admitted into the ICR cell at the ϫ Ϫ7 18 pressure of about 1.4 10 Torr. H2 O was intro- Ϫ Address reprint requests to Prof. Giulia de Petris, Università “La Sapienza,” duced at pressures ranging from 1.7 to 8.5 ϫ 10 7 Torr. Dipartimento di Studi di Chimica e Tecnologia delle Sostanze Biologica- mente Attive, Piazzale Aldo Moro 5, 00185 Rome, Italy. E-mail: giulia. The pressure calibration was carried out at different Ϫ8 Ϫ7 [email protected] pressures (3 ϫ 10 and 3 ϫ 10 Torr), using the rate © 2007 American Society for Mass Spectrometry. Published by Elsevier Inc. Received May 14, 2007 1044-0305/07/$32.00 Revised June 21, 2007 doi:10.1016/j.jasms.2007.06.012 Accepted June 21, 2007 O ϩ J Am Soc Mass Spectrom 2007, 18, 1664–1671 Isotope Exchange in [S2O H2O] 1665 ·ϩ ϩ constant values for the reference reactions CH4 The chemicals were research-grade products with ¡ ϩ ϩ ϭ ϫ Ϫ9 3 Ϫ1 Ϫ1 CH4 CH5 CH3 (k 1.1 10 cm s molec ) the following stated purity: elemental sulfur-S (Aldrich, ϩ ϩ ¡ ϩ ϩ ϭ ϫ Ϫ10 3 Ϫ1 34 34 and C2H3 CH4 C3H5 H2 (k 1.9 10 cm s 99.998 mol %), elemental sulfur- S (Aldrich, 99.5% S Ϫ1 18 18 18 molec )[12].Theobtainedvalue,correctedforthere- atoms), H2 O (Isotec, 97% O atoms), O2 (CIL, 95% 18 sponse factor of H2O, is much the same as that obtained O atoms). Elemental sulfur was introduced through a by standard procedures based on the correlation between direct insertion probe and heated in vacuo at tempera- relativesensitivityandpolarizabilityofthegas[13,14]. tures not exceeding 400 K. S2O was prepared in situ by ϩ The S2O˙ ions were generated by 22 eV ionization reaction of thionyl chloride SOCl2 and silver sulfide and, after a “cooling” time of 0.5 s, they were isolated Ag2S heated in a Pyrex tube to 423 K. using an “arbitrary wave-form” isolation procedure. Ϫ1 The pseudo-first-order rate constant k1 (s ) was ob- TQMS (Tandem Quadrupole Mass Spectrometry) tained from the slope of the logarithmic plot of the Experiments relative ion intensity versus the reaction time (typically Ϫ R2 ϭ 0.998). The bimolecular rate constant k (cm3 s 1 The experiments were performed using a Waters Quat- Ϫ1 18 molecule ) was obtained by k1/[H2 O]. The rate con- tro Micro Tandem GC-MS/MS equipped with a cool stants are vulnerable to a number of uncertainties that chemical ionization source. The reactant ions were arise for the most part from the measurement of the mass-selected by the first quadrupole (Q1) and driven neutral pressure, and the uncertainty attached to the k to the second quadrupole (Q2), an RF-only hexapole, value is evaluated Ϯ30%. In equilibrium experiments, containing the neutral gas at pressures ranging from ϫ Ϫ5 ϫ Ϫ3 k1 and kϪ1 for a reversible pseudo-first-order reaction 8 10 to 1 10 Torr. The ion-molecule reactions were obtained by the best fitting of the ionic concentra- were investigated at nominal collision energies of 0 eV ϭ ϩ Ϫ kovt tions with the equation c ceq (co ceq)e and the charged products were analyzed by the third 2 ϭ ϭ ϩ ϭ (typically R 0.995), where kov k1 kϪ1 and k1 quadrupole (Q3). Ϫ 18 kov(co ceq)/co. The measured [H2 O]/[H2O] ratio satisfactorily equals the ratio between the obtained k1 Ϯ Computational Methods and kϪ1 values, with the maximum deviation of 20%. The reaction efficiency, expressed as the ratio of the All the computations were performed with the Gauss- bimolecular rate constant k to the collision rate constant, ian03seriesofprograms[17].Thegeometryofthe was calculated according to the ADO theory or by the various critical points on the doublet reaction surface Su and Chesnavich parametrized variational theory, was fully optimized with the gradient method available whichgavecloselysimilarresults[15]. in the Gaussian package at the density functional theory (DFT) level using the nonlocal hybrid Becke’s three- parameterexchangefunctionaldenotedasB3LYP[18] CI-CAD (Chemical Ionization-Collisionally andtheaug-cc-pVTZbasisset[19].Acomputationof Activated Dissociation) Experiments the harmonic vibrational frequencies was carried out to determine the nature of each critical point. Single-point The experiments were performed using a modified computations at the CCSD(T) level (aug-cc-pVTZ basis) ZABSpec oa-TOF instrument (Waters/VG Micromass, were carried out on the DFT-optimized structures to Hertfordshire, UK) of EBE-TOF configuration, where E obtain more accurate energy values. The energy values and B stand for electric and magnetic sectors, respec- include thermal corrections at 298 K computed at the tively, and TOF stands for orthogonal time-of-flight DFT level. massspectrometer[16].Theinstrumentwasfittedwith an EI/CI (electron ionization/chemical ionization) source, a gas cell located in the first field-free region, Results and Discussion and two pairs of cells located after the magnet in the The O-Exchange Reaction second field-free region and in the TOF sector, respec- ϩ tively. Typical operating conditions were as follows: Under FT-ICR conditions, S2O˙ (m/z 80) is apparently 18 accelerating voltage, 8 keV; source temperature, 433 K; unreactive with H2O, whereas its reaction with H2 O 18 ϩ repeller voltage, 0 V; emission current, 1 mA; nominal yields the S2 O˙ ion (m/z 82) from the following electron energy, 50 eV; and source pressure ranging isotope exchange reaction: from 0.1 to 0.2 Torr as read inside the source block by a Magnehelic differential pressure gauge. High- ·ϩ ϩ 18 ^ 18 ·ϩ ϩ resolution CI mass spectra were recorded at 15,000 S2O H2 O S2 O H2O (1) full width at half-maximum (fwhm) at the first detec- tor. The CAD/TOF spectra were recorded at 0.8 keV in the TOF sector of the instrument, after mass and energy In the absence of H2O, reaction (1) can reasonably be selection of the ion.
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