Rainer Hovorka

Abstract Two enantiomerically pure 9,9′‐spirobifluorene‐based bis(pyridine) ligands 1 and 2 were prepared to study their self‐assembly behavior upon coordination to cis ‐protected palladium(II) ions. Whereas the sterically more demanding ligand, 2 , gave rise to the expected dinuclear metallosupramolecular M 2 L 2 rhombi, the sterically less demanding ligand, 1 , acts as a template to give rise to a homochiral metallosupramolecular M 4 L 4 catenane.

Catenane

10.1002/chem.201403414

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Citations (22)

CCDC 864208: Experimental Crystal Structure Determination

The Cambridge Structural Database (2012)

R.W. Troff Rainer Hovorka T. Weilandt Arne Lützen M. Cetina

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/ccy08pw

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Enantiomerenreine [M₆L₁₂]‐ oder [M₁₂L₂₄]‐Polyeder aus flexiblen Bis(pyridin)‐Liganden

Angewandte Chemie (2014)

Christoph Gütz Rainer Hovorka C. Klein Qianqian Jiang Christoph Bannwarth

Abstract Die koordinationsgetriebene Selbstorganisation ist eine der leistungsfähigsten Strategien zum Aufbau nanometergroßer diskreter (supra‐)molekularer Aggregate. Hier berichten wir über die Verwendung von zwei konstitutionsisomeren Bis(pyridin)‐Liganden auf der Basis von BINOL zu diesem Zweck. Je nach Substitutionsmuster des BINOL‐Gerüsts bilden sich bei der Koordination an Pd II ‐Ionen enantiomerenreine, endo ‐ oder exo ‐funktionalisierte sechs‐ oder zwölfkernige metallosupramolekulare Polyeder mit einem chiralen Gerüst. Die Aggregate wurden mittels NMR, MS, DLS, TEM und EELS sowie ECD charakterisiert. Die außergewöhnlich hohen molaren Circulardichroismen der Komplexe konnten durch den Vergleich experimenteller ECD‐Daten mit simulierten Daten (vereinfachte Tamm‐Dancoff‐Näherung zur zeitabhängigen DFT) nachvollzogen werden. Hervorzuheben ist ferner, dass die Selbstorganisationsprozesse vollständig selektiv im Sinne einer “narzisstischen” Selbsterkennung ablaufen, obwohl die Liganden ein hohes Maß an Rotationsfreiheit um die zentrale Aryl‐Aryl‐Bindung aufweisen.

10.1002/ange.201308651

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Citations (36)

CCDC 945021: Experimental Crystal Structure Determination

The Cambridge Structural Database (2013)

Christoph Gütz Rainer Hovorka Caroline Stobe Niklas Struch Filip Topić

10.5517/cc10qckn

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CCDC 971933: Experimental Crystal Structure Determination

The Cambridge Structural Database (2015)

Rainer Hovorka Sophie Hytteballe Torsten Piehler Georg Meyer‐Eppler Filip Topić

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/cc11mcpq

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CCDC 999739: Experimental Crystal Structure Determination

The Cambridge Structural Database (2014)

Rainer Hovorka Georg Meyer‐Eppler Torsten Piehler Sophie Hytteballe Marianne Engeser

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/cc12k9nl

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CCDC 864202: Experimental Crystal Structure Determination

The Cambridge Structural Database (2012)

R.W. Troff Rainer Hovorka T. Weilandt Arne Lützen M. Cetina

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/ccy08hp

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Basis Set Superposition Error along the Free-Energy Surface of the Water Dimer

Journal of Chemical Theory and Computation (2007)

Jens Thar Rainer Hovorka Barbara Kirchner

In this article we review the behavior of static plane wave basis set calculations in comparison to Gaussian basis set calculations. This was done in the framework of density functional theory for description of hydrogen bonds with the water dimer as an example. Furthermore we carried out molecular dynamics simulations enforcing the self-dissociation reaction of the water dimer to study the influence of the basis set onto the reaction. Not surprisingly, we find strongly varying results of the calculated forces for a chosen cutoff along the reaction coordinates. The basis set superposition errors of the dimer interaction energy are analyzed along the free-energy surface, i.e., along the trajectories. Based on the analysis along the trajectories a qualitative and quantitative estimate depending on the particular point of the free-energy surface can be provided. Namely, at the intermolecular O···H distance close to the equilibrium geometry the errors are smaller than at shorter O···H distances. However, the distribution at the equilibrium distance is more unsymmetrical than the distribution at short distances. It is wider, and the standard deviation is larger than at shorter distances where the basis set superposition error is larger.

Water dimer

Basis (linear algebra)

Cut-off

Potential energy surface

10.1021/ct600259x

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CCDC 864207: Experimental Crystal Structure Determination

The Cambridge Structural Database (2012)

R.W. Troff Rainer Hovorka T. Weilandt Arne Lützen M. Cetina

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/ccy08nv

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CCDC 864209: Experimental Crystal Structure Determination

The Cambridge Structural Database (2012)

R.W. Troff Rainer Hovorka T. Weilandt Arne Lützen M. Cetina

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/ccy08qx

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Rainer Hovorka

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