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The Effect of Dispersion on the Structure of Diphenyl Ether Aggregates

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Fatima,  Mariyam
Deutsches Elektronen-Synchrotron (DESY);
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Pérez,  C.
Deutsches Elektronen-Synchrotron (DESY);
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons22077

Schnell,  M.
Deutsches Elektronen-Synchrotron (DESY);
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Christian-Albrechts-Universität zu Kiel, Institut für Physikalische Chemie;

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Citation

Dietrich, F., Bernhard, D., Fatima, M., Pérez, C., Schnell, M., & Gerhards, M. (2018). The Effect of Dispersion on the Structure of Diphenyl Ether Aggregates. Angewandte Chemie, International Edition in English, 57(30), 9534-9537. doi:10.1002/anie.201801842.


Cite as: http://hdl.handle.net/21.11116/0000-0001-F60E-B
Abstract
Dispersion interactions can play an important role in understanding unusual binding behaviors. This is illustrated by a systematic study of the structural preferences of diphenyl ether (DPE)–alcohol aggregates, for which OH⋅⋅⋅O‐bound or OH⋅⋅⋅π‐bound isomers can be formed. The investigation was performed through a multi‐spectroscopic approach including IR/UV and microwave methods, combined with a detailed theoretical analysis. The resulting solvent‐size‐dependent trend for the structural preference turns out to be counter‐intuitive: the hydrogen‐bonded OH⋅⋅⋅O structures become more stable for larger alcohols, which are expected to be stronger dispersion energy donors and thus should prefer an OH⋅⋅⋅π arrangement. Dispersion interactions in combination with the twisting of the ether upon solvent aggregation are key for understanding this preference.