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2 results for “corannulene”
Mutual Induced Fit Transition Structure Stabilization of Corannulene's Bowl-to-Bowl Inversion in a Perylene Bisimide Cyclophane
<p>Additional data to report <a href="https://doi.org/10.1039/D3SC05341E">https://doi.org/10.1039/D3SC05341E</a>:<br><br>Corannulene is known to undergo a fast bowl-to-bowl inversion at r.t. <em>via</em> a planar transition structure (TS). Herein we present the catalysis of this process within a perylene bisimide (PBI) cyclophane composed of chirally twisted, non-planar chromophores, linked by <em>para</em>-xylylene spacers. Variable temperature NMR studies reveal that the bowl-to-bowl inversion is significantly accelerated within the cyclophane template despite the structural non-complementarity between the binding site of the host and the TS of the guest. The observed acceleration corresponds to a decrease in the bowl-to-bowl inversion barrier of 11.6 kJ mol<sup>−1</sup> compared to the uncatalyzed process. Comparative binding studies for corannulene (20 π-electrons) and other planar polycyclic aromatic hydrocarbons (PAHs) with 14 to 24 π-electrons were applied to rationalize this barrier reduction. They revealed high binding constants that reach, in tetrachloromethane as a solvent, the picomolar range for the largest guest coronene. Computational models corroborate these experimental results and suggest that both TS stabilization and ground state destabilization contribute to the observed catalytic effect. Hereby, we find a “mutual induced fit” between host and guest in the TS complex, such that mutual geometric adaptation of the energetically favored planar TS and curved π-systems of the host results in an unprecedented non-planar TS of corannulene. Concomitant partial planarization of the PBI units optimizes noncovalent TS stabilization by π–π stacking interactions. This observation of a “mutual induced fit” in the TS of a host–guest complex was further validated experimentally by single crystal X-ray analysis of a host–guest complex with coronene as a qualitative transition state analogue.</p>
Theoretical and Experimental database for corannulene:water aggregates in a rare gas matrix. Structures and IR spectra.
<p>This database is linked to the article entitled "Water clusters in interaction with corannulene in a rare gas matrix: structures, stability and IR spectra" by Leboucher et al. submitted to "Photochem" on March 1st 2022.</p> <p>Theoretical results can be found in the following directories:<br> - Geoms which contains the DFTB/FF optimized structures reported in Figures 2 to 4 of the manuscript (the last column of the files must not be taken into account)<br> - IR_harm which contains the IR harmonic data for these structures (first column: wavenumbers in cm-1, second column: intensities in km/mol)<br> - Spect_10K which contains the dynamics spectra as reported in Figures 5 to 7</p> <p>Experimental results can be found in the directory Experimental, with spectra in two columns (first column: wavenumber in cm-1, second column: absorbance). Data have been corrected for atmospheric water vapor.</p> <p>In the directory Gas-phase are reported the results of gas-phase calculations at the DFT (M062X/d95v(dip) and DFTB levels performed for benchmark purpose.<br> - in DFT_opt are reported DFT optimized structures, similar to DFTB optimized structures<br> - in IR-spect, harmonic DFT and DFTB spectra<br> - the En_GP.pdf file reports energetic data for these systems.</p> <p> </p>
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