Supplementary Material For Dalton Trans. Manuscript (Version: 21 April 2005) Gas Phase
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1 page1 Supplementary Material For Dalton Trans. Manuscript (Version: 21 April 25) Gas Phase Synthesis and Reactivity of Ag n and Ag (n-1) H Cluster Cations. by George N. Khairallah and Richard A. J. O Hair*, School of Chemistry and Bio21 Institute of Molecular Science and Biotechnology, The University of Melbourne, Victoria 31, AUSTRALIA * Corresponding Author: Phone ; FAX: , rohair@unimelb.edu.au List of Supplementary Material: (A) Cartesian Coordinates for structures shown in Figures 2, 3 and 4; (B) Supplementary Figures S1 and S2; (C) Supplementary Tables S1 and S2.
2 page2 (A) Cartesian Coordinates for structures shown in Figures 2, 3 and 4 structure 1 Ag Ag Ag structure 2a Ag Ag Ag Ag Ag structure 2b Ag Ag Ag..48. Ag Ag structure 3 Ag Ag Ag Ag Ag Ag Ag structure 4 Ag
3 page3 Ag Ag Ag Ag Ag Ag structure 5 Ag Ag Ag Ag Ag Ag Ag... structure 6 Ag Ag Ag Ag Ag Ag Ag structure 7 Ag Ag H structure 8 Ag Ag
4 page4 Ag Ag H structure 9 Ag Ag Ag Ag Ag Ag H structure 1 Ag Ag Ag Ag Ag Ag H structure 11 Ag Ag Ag Ag Ag Ag H structure 12
5 page5 Ag Ag Ag Ag Ag Ag H structure 13a C Ag N Ag Ag Ag H Ag structure 13b N Ag C Ag Ag Ag H Ag structure 14a N Ag C Ag Ag
6 page6 Ag H Ag structure 14b C Ag N Ag Ag Ag H Ag structure 15a H Ag Ag Ag Ag N Ag C structure 15b H Ag Ag Ag Ag C Ag N structure 15c
7 page7 H Ag Ag Ag Ag C Ag N structure 15d H Ag Ag Ag Ag N Ag C structure 15e H Ag Ag Ag Ag C Ag N structure 15f H Ag Ag Ag
8 page8 Ag N Ag C structure 16a C Ag Ag Ag Ag N structure 16b C Ag Ag Ag Ag N structure 16c C Ag Ag Ag Ag Ag
9 Figure S1: LCQ MS n spectra of various silver cluster ions: (a) Ag 3 ; (b) Ag2 H ; (c) Ag 5 ; (d) Ag 4 H. A * designated the mass selected precursor cluster. Page 9 * 1 (a) 1 * (b) x1 Ag Ag Ag 3 (c) 1 Ag 3 (d) * *
10 Figure S1: LCQ MS n spectra of various silver cluster ions: (e) Ag 7 ; (f) Ag 6 H ; (g) Ag 5 (H,C,N) ; (h) Ag 4 CN. A * designated the mass selected precursor cluster. Page 1 1 * of Ag (e) 7 1 of Ag (f) 5 Ag 6 H Ag 5 x1 * Ag 3 Ag 4 H (g) of Ag 5 (H,C,N) (Ag 4,C,N) 1 Ag 3 of Ag 4 CN (h) Ag 3 Ag 4 H * *
11 Figure S2: Ion-molecule reactions of silver cluster ions reacting with 2-propanol (L) under similar reaction Page 11 conditions (pressure of 2-propanol 1-7 torr; reaction time =.3 s): (a) Ag 2 H ; (b) Ag 3 ; (c) Ag4 H ; (d) Ag 5. Ag 2 H (a) (b) Ag L L L 2L L (c) Ag 4 H (d) Ag 5 2L 433 L L
12 Page 12 Table S1: DFT calculated energies for various structures relevant to the silver clusters used in the thermochemistry calculations. The scaling factor used is.986 and the basis sets were LanL2DZ for Ag and 6-31G* for C, N and H. Relative Structure Structure number in Figs. a shown in b E(B3LYP) c E (MP2) (SPE) d ZPE e ZPE Scaled f E(B3LYP) E (MP2) Scaled g Scaled h Energy at B3LYP i Relative Energy at MP2 j Ag Ag AgH Ag3H Ag3, 1 Fig Ag2H, 7 Fig Ag5, 2a Fig , 2b Fig Ag4H, 8 Fig Ag7, 5 Fig , 4 Fig
13 Page 13 Relative Structure Structure number in Figs. a shown in b E(B3LYP) c E (MP2) (SPE) d ZPE e ZPE Scaled f E(B3LYP) E (MP2) Scaled g Scaled h Energy at B3LYP i Relative Energy at MP2 j, 3 Fig , 6 Fig Ag6H, 9 Fig , 12 Fig , 11 Fig , 1 Fig Ag4CN, 16a Fig , 16c Fig Ag4NC, 16b Fig AgH
14 Page 14 Relative Structure Structure number in Figs. a shown in b E(B3LYP) c E (MP2) (SPE) d ZPE e ZPE Scaled f E(B3LYP) E (MP2) Scaled g Scaled h Energy at B3LYP i Relative Energy at MP2 j HCN HNC AgCN AgNC Ag5(NCH), 13a Fig HCN Ag5(CNH), 13b Fig HNC (Ag3)(NC)(Ag2H), 14a Fig (Ag3)(NC)(Ag), (Ag3)(CN)(Ag2H), 14b Fig (Ag3)(NC)(Ag), (Ag4H)(NCAg), 15a Fig
15 Page 15 Relative Structure Structure number in Figs. a shown in b E(B3LYP) c E (MP2) (SPE) d ZPE e ZPE Scaled f E(B3LYP) E (MP2) Scaled g Scaled h Energy at B3LYP i Relative Energy at MP2 j (Ag4H)(CNAg), 15b Fig (Ag4H)(NCAg), 15c Fig (Ag4H)(CNAg), 15d Fig (Ag4H)(NCAg), 15e Fig (Ag4H)(CNAg), 15f Fig (a) The Structure name and number as it appears in the figures in the text. (b) The figure where the relevant structure is shown. (c) The converged geometries B3LYP energies. (d) The single point energy at the MP2 level. (e) Zero point energy. (f) ZPE x.986. (g) The sum of the B3LYP energy and ZPE scaled. (h) The sum of the MP2 energy and ZPE scaled. (i) Energies (in kcal mol -1 ) of the various isotopomers relative to the most stable one at B3LYP. (j) Energies (in kcal mol -1 ) of the various isotopomers relative to the most stable one at MP2.
16 Page 16 Table S2: Calculated reaction energetics for various reactions discussed in text. reaction Relevant Structures in text (reactants, products) a in kcal mol -1 b B3LYP Reaction H in kcal.mol -1 c MP2 Reaction H Ag3 Ag Ag2 (1) Ag2H Ag AgH (7) Ag3 AgH Ag2H Ag2 (1, 7) Ag5 Ag3 Ag2 (2a, 1) Ag4H Ag3 AgH (8, 1) Ag5 AgH Ag4H Ag2 (2a, 8) Ag7 Ag5 Ag2 (5, 2a) (4, 2a) (3, 2a) (6, 2a)
17 Page 17 reaction Relevant Structures in text (reactants, products) a in kcal mol -1 b B3LYP Reaction H in kcal mol -1 c MP2 Reaction H Ag6H Ag5 AgH (9, 2a) Ag4H Ag2 (9, 8) Ag3 Ag3H (9, 1) Ag7 AgH Ag6H Ag2 (4, 9) Ag5HCN Ag5 HCN (13a, 2a) (13b, 2a) Ag5HCN Ag4H AgCN (15a, 8) (15b, 8) (15c, 8) (15d, 8) (15e, 8) (15f, 8)
18 Page 18 reaction Relevant Structures in text (reactants, products) a in kcal mol -1 b B3LYP Reaction H in kcal mol -1 c MP2 Reaction H Ag5HCN Ag4CN AgH (14a, 16a) (14b, 16b) (15c, 16a) (15d, 16b) (15e, 16a) (15f, 16b) (a) The numbers refer to those used in the text and figures. (b) The reaction enthalpy is calculated using the (B3LYP ZPE) values. (c) The reaction enthalpy is calculated using the (MP2 ZPE) values
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