Journal article

Authors list: Achazi, AJ; Mollenhauer, D; Paulus, B

Publication year: 2015

Pages: 687-692

Journal: Beilstein Journal of Organic Chemistry

Volume number: 11

Open access status: Gold

DOI Link: https://doi.org/10.3762/bjoc.11.78

Publisher: Beilstein-Institut

Abstract: 

The Gibbs energies of association (Gibbs free (binding) energies) for
divalent crown-8/ammonium pseudorotaxanes are determined by
investigating the influence of different linkers onto the binding.
Calculations are performed with density functional theory including
dispersion corrections. The translational, rotational and vibrational
contributions are taken into account and solvation effects including
counter ions are investigated by applying the COSMO-RS method, which is
based on a continuum solvation model. The calculated energies agree well
with the experimentally determined ones. The shortest investigated
linker shows an enhanced binding strength due to electronic effects,
namely the dispersion interaction between the linkers from the guest and
the host. For the longer linkers this ideal packing is not possible due
to steric hindrance.

Harvard Citation style: Achazi, A., Mollenhauer, D. and Paulus, B. (2015) First principle investigation of the linker length effects on the thermodynamics of divalent pseudorotaxanes, Beilstein Journal of Organic Chemistry, 11, pp. 687-692. https://doi.org/10.3762/bjoc.11.78

APA Citation style: Achazi, A., Mollenhauer, D., & Paulus, B. (2015). First principle investigation of the linker length effects on the thermodynamics of divalent pseudorotaxanes. Beilstein Journal of Organic Chemistry. 11, 687-692. https://doi.org/10.3762/bjoc.11.78