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Search for "thermodynamics" in Full Text gives 83 result(s) in Beilstein Journal of Organic Chemistry.

Influence of intramolecular hydrogen bonds on the binding potential of methylated β-cyclodextrin derivatives

  • Gerhard Wenz

Beilstein J. Org. Chem. 2012, 8, 1890–1895, doi:10.3762/bjoc.8.218

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  • . Structural drawing of β-CD [43], according to structural data (CSD-ID BUVSEQ03) from Zabel et al. [38], generated by VMD 1.8.4 showing the intramolecular hydrogen bonds between OH-3 and O-2. Thermodynamics of the inclusion of 4-tert-butyl-benzoate in β-cyclodextrin 1 and its methyl derivatives 2–6
  • . Thermodynamics of the inclusion of adamantane-1-carboxylate in β-cyclodextrin 1 and its methyl derivatives 2–6. List of the methylated β-CD derivatives used in this contribution. Acknowledgements The author thanks Andreas Steffen for drawing the structure of β-CD (Figure 3), and Annegret Engelke for performing
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Published 06 Nov 2012

Synthesis and evaluation of new guanidine-thiourea organocatalyst for the nitro-Michael reaction: Theoretical studies on mechanism and enantioselectivity

  • Tatyana E. Shubina,
  • Matthias Freund,
  • Sebastian Schenker,
  • Timothy Clark and
  • Svetlana B. Tsogoeva

Beilstein J. Org. Chem. 2012, 8, 1485–1498, doi:10.3762/bjoc.8.168

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  • and H-transfer. The thermodynamics of both routes are comparable at all levels. Once ternary complex Init10 is formed, there are few C–C bond-forming pathways. Based on the extensive conformational search, we were able to find eleven competing transition states (Figure 3 and Figure 4), six of which
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Published 07 Sep 2012

On the mechanism of action of gated molecular baskets: The synchronicity of the revolving motion of gates and in/out trafficking of guests

  • Keith Hermann,
  • Stephen Rieth,
  • Hashem A. Taha,
  • Bao-Yu Wang,
  • Christopher M. Hadad and
  • Jovica D. Badjić

Beilstein J. Org. Chem. 2012, 8, 90–99, doi:10.3762/bjoc.8.9

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  • thermodynamics of CH3CCl3 (2) entering and leaving the gated molecular basket 1. We found that the encapsulation is first-order in basket 1 and guest 2, while the decomplexation is zeroth-order in the guest. Importantly, the interchange mechanism in which a molecule of CH3CCl3 directly displaces the entrapped
  • trap CH3CCl3 (2) as a guest, and we hereby elaborate on the equilibrium thermodynamics of the recognition event (Figure 2). The incremental addition of 2 to a CD2Cl2 solution of 1 (0.67 mM, 298.0 K) caused considerable 1H NMR chemical shifts of the resonances corresponding to the presence of the basket
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Published 16 Jan 2012
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  • rotational barriers Although kinetics has no bearing on binding thermodynamics, we sought also to understand computationally the dynamics of these different hosts. Molecular-dynamics simulations carried out at 300 K showed little or no dynamic exchange of conformations. Simulations carried out at the
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Published 02 Jan 2012

Highly efficient cyclosarin degradation mediated by a β-cyclodextrin derivative containing an oxime-derived substituent

  • Michael Zengerle,
  • Florian Brandhuber,
  • Christian Schneider,
  • Franz Worek,
  • Georg Reiter and
  • Stefan Kubik

Beilstein J. Org. Chem. 2011, 7, 1543–1554, doi:10.3762/bjoc.7.182

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  • magnitude higher. More detailed information about the kinetics and thermodynamics of the reaction could be obtained by following the dependency of the rate of reaction on the GF concentration (Michaelis–Menten kinetics). These measurements are, however, demanding in light of the complexity of the currently
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Published 22 Nov 2011

The intriguing modeling of cis–trans selectivity in ruthenium-catalyzed olefin metathesis

  • Naeimeh Bahri-Laleh,
  • Raffaele Credendino and
  • Luigi Cavallo

Beilstein J. Org. Chem. 2011, 7, 40–45, doi:10.3762/bjoc.7.7

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  • kcal·mol−1, since the gas-phase rotational/translational entropy of coordination from classical statistical thermodynamics is generally considered to overestimate the coordination entropy in solution. The –TΔS contribution of 10 kcal·mol−1 is the experimental coordination entropy of C2H4 to a Pd-complex
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Published 11 Jan 2011

Stereoselectivity of supported alkene metathesis catalysts: a goal and a tool to characterize active sites

  • Christophe Copéret

Beilstein J. Org. Chem. 2011, 7, 13–21, doi:10.3762/bjoc.7.3

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  • ][17][18]; one of the most important and difficult targets is the control of the configuration of the double bond, the E- and Z-selectivity. Most often, high selectivity is only obtained for specific substrates, where thermodynamics favour one isomer, often that with an E-configured double bond
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Published 05 Jan 2011

Molecular recognition of organic ammonium ions in solution using synthetic receptors

  • Andreas Späth and
  • Burkhard König

Beilstein J. Org. Chem. 2010, 6, No. 32, doi:10.3762/bjoc.6.32

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  • encapsulation [116] (Figure 7). On inclusion in the cavity of the cryptand, the guest is shielded by three or more polyether bridges. As a result of this encapsulation, cryptands form more stable complexes than coronands (Ka = 106 for NH4+ in methanol at 25 °C). In addition, solution thermodynamics of amino
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Published 06 Apr 2010
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