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The calculations follow a modified version of the procedure introduced in reference
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The calculations follow a modified version of the procedure introduced in reference
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-
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69
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84891506180
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DOI: 10.1039/c2cp40585g
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]; see: Á. Rávász, D. Schrçder, T. A. Rokob, M. Havlák, B. Dolenský, Phys. Chem. Chem. Phys. DOI: 10.1039/c2cp40585g.
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Phys. Chem. Chem. Phys
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Rávászá, Á.1
Schrçder, D.2
Rokob, T.A.3
Havlák, M.4
Dolenský, B.5
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71
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84866129594
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Within the experimental error, the free dications HQ2+ and SQ2+ have identical arrival times, which is fully consistent with their computed cross sections to agree within 0.1 Á2
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Within the experimental error, the free dications HQ2+ and SQ2+ have identical arrival times, which is fully consistent with their computed cross sections to agree within 0.1 -2.
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-
-
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72
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84866069738
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The data for X=I slightly deviate from those for X=TfO and PF6, which most likely is due to the small basis set used for iodine (see computational details)
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The data for X=I slightly deviate from those for X=TfO and PF6, which most likely is due to the small basis set used for iodine (see computational details).
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-
-
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73
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50249108483
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For the detailed correction procedure, see: B. T. Ruotolo, J. L. P. Benesch, A. M. Sandercock, S.-J. Hyung, C. V. Robinson, Nat. Protoc. 2008, 3, 1139-1152.
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(2008)
Nat. Protoc.
, vol.3
, pp. 1139-1152
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-
Ruotolo, B.T.1
Benesch, J.L.P.2
Sandercock, A.M.3
Hyung, S.-J.4
Robinson, C.V.5
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74
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0000689755
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a) R. Graham Cooks, J. S. Patrick, T. Kotihao, S. A. McLuckey, Mass Spectrom. Rev. 1994, 13, 287-339;
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(1994)
Mass Spectrom. Rev.
, vol.13
, pp. 287-339
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Graham Cooks, R.1
Patrick, J.S.2
Kotihao, T.3
McLuckey, S.A.4
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76
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84866069735
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Using DDG=RTeff · ln(SQ/HQ), with Teff=1000 K we obtain relative stabilities of 7, -8, and -10 kJmolá1 for X=I, TfO, and PF6, compared to computed values of 11, -5, and -10 kJmolá1, respectively (Table 3)
-
Using DDG=RTeff · ln(SQ/HQ), with Teff=1000 K we obtain relative stabilities of 7, -8, and -10 kJmolá1 for X=I, TfO, and PF6, compared to computed values of 11, -5, and -10 kJmolá1, respectively (Table 3).
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-
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77
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0001743018
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For similarly high effective temperatures formally operative in ion dissociation, see: a) M. C. Holthausen, G. Hornung, D. Schrçder, S. Sen, H. Schwarz, W. Koch, Organometallics 1997, 16, 3135 -3147;
-
(1997)
Organometallics
, vol.16
, pp. 3135-3147
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Holthausen, M.C.1
Hornung, G.2
Schrçder, D.3
Sen, S.4
Schwarz, H.5
Koch, W.6
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78
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0035907432
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b) D. Schrçder, J. Loos, H. Schwarz, R. Thissen, O. Dutuit, Inorg. Chem. 2001, 40, 3161 - 3169;
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(2001)
Inorg. Chem.
, vol.40
, pp. 3161-3169
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-
Schrçder, D.1
Loos, J.2
Schwarz, H.3
Thissen, R.4
Dutuit, O.5
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80
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0038271872
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The only information we are aware of in this context is a barrier of 113 kJmolá1 (at 0 K) calculated for iso-butene elimination from an ion pair of iso-butyltrimethylammonium and acetate (overall iso-butene elimination is 14 kJmolá1 endothermic in this case); see: S. Gronert, L. M. Fong, Aust. J. Chem. 2003, 56, 379-383.
-
(2003)
Aust. J. Chem.
, vol.56
, pp. 379-383
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Gronert, S.1
Fong, L.M.2
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81
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77956438198
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For a recent example of a similar "pocket" concept, see: L. Ducháčková, A. Kadlčáková, M. Kotora, J. Roithová, J. Am. Chem. Soc. 2010, 132, 12660 -12667.
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(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 12660-12667
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Ducháčková, L.1
Kadlčáková, A.2
Kotora, M.3
Roithová, J.4
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85
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0004251925
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(Ed.: B. S. Freiser), Kluwer, Dordrecht
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For a summarized discussion with a large collection of data, see: P. B. Armentrout, B. L. Kickel in Organometallic Ion Chemistry (Ed.: B. S. Freiser), Kluwer, Dordrecht, 1995, p. 1 -45.
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(1995)
Organometallic Ion Chemistry
, pp. 1-45
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Armentrout, P.B.1
Kickel, B.L.2
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86
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80052433424
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See also: N. H. Evans, C. J. Serpell, P. D. Beer, Angew. Chem. 2011, 123, 2555 -2558;
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(2011)
Angew. Chem.
, vol.123
, pp. 2555-2558
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Evans, N.H.1
Serpell, C.J.2
Beer, P.D.3
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87
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79952270325
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Angew. Chem. Int. Ed. 2011, 50, 2507 -2510.
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(2011)
Angew. Chem. Int. Ed.
, vol.50
, pp. 2507-2510
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