Structures and internal dynamics of diphenylether and its aggregates with water

Autor:	Chris Medcraft, Markus Gerhards, Mariyam Fatima, Dominique Maué, Melanie Schnell, Dominic Bernhard, Anke Stamm, Cristobal Perez, Denis S. Tikhonov
Jazyk:	angličtina
Rok vydání:	2020
Předmět:	Materials science General Physics and Astronomy Trimer Resonance (chemistry) chemistry.chemical_compound Monomer chemistry Chemical physics ddc:540 Cluster (physics) Molecule Rotational spectroscopy Physical and Theoretical Chemistry Dispersion (chemistry) Molecular beam
Zdroj:	Physical chemistry, chemical physics 22(48), 27966-27978 (2020). doi:10.1039/D0CP04104A
DOI:	10.3204/pubdb-2021-01438
Popis:	Physical chemistry, chemical physics 22(48), 27966 - 27978 (2020). doi:10.1039/D0CP04104A We report on a detailed multi-spectroscopic analysis of the structures and internal dynamics of diphenylether and its aggregates with up to three water molecules by employing molecular beam experiments. The application of stimulated Raman/UV and IR/UV double resonance methods as well as chirped-pulse Fourier transform microwave spectroscopy in combination with quantum-chemical computations yield the energetically preferred monomer and cluster geometries. Furthermore, the complex internal dynamics of the diphenylether monomer and the one-water clusters are analysed. In the cluster with three water molecules, water forms a cyclic structure similar to the isolated water trimer. The interactions ruling the structures of the higher-order water clusters are a combination of the ones identified for the two monohydrate isomers, with dispersion being a decisive contribution for systems that have a delicate energetic balance between different hydrogen-bonded arrangements of similar energy. Published by RSC Publ., Cambridge
Databáze:	OpenAIRE
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