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Volumn 77, Issue 8, 2012, Pages 624-635

Counterion-induced inversion of conformer stability of a [5]helquat dication

Author keywords

Conformers; Density functional calculations; Dications; Helical molecules; Ion pairs; Mass spectrometry

Indexed keywords


EID: 84866089935     PISSN: None     EISSN: 21926506     Source Type: Journal    
DOI: 10.1002/cplu.201200009     Document Type: Article
Times cited : (8)

References (87)
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    • CCDC 853925 ([HQ2+ · 2TfO-]) Contains The Supplementary Crystallographic Data For This Paper. These Data Can Be Obtained Free Of Charge From The Cambridge Crystallographic Data Centre Via
    • CCDC 853925 ([HQ2+ · 2TfO-]) contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac. uk/data-request/cif.
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    • For a counter example, see: A. Tsybizova, D. Schrçder, T. A. Rokob, L. Rulášek, unpublished results. The branching ratios of the slow and fast components are defined as BRslow=Islow/[Islow+Ifast] and BRfast=Ifast/[Islow+Ifast]. Thus, the fragment channel is excluded in the normalization.
    • Unpublished Results
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    • A reviewer asked for additional correlations, however, neither the thresholds nor the SQ/HQ ratios show statistically significant correlations with the degrees of freedom or the size of the anions or their properties in terms of the HSAB concept. For ion radii in solution and the HSAB concept, respectively, see: a) Y. Marcus, Chem. Rev. 1988, 88, 1475 -1498;
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    • ]) and 2) that the trend derived from the amount of dissociation is fully consistent with the SQ/HQ ratios as well as the computed stabilities of the helix and saddle conformers. For energy deposition in traveling-wave ion guides, see: D. Morsa, V. Gabelica, E. De Pauw, Anal. Chem. 2011, 83, 5775 - 5782.
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    • The calculations follow a modified version of the procedure introduced in reference
    • The calculations follow a modified version of the procedure introduced in reference
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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
    • 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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    • 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)
    • 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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    • 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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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.