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- W4311441878 abstract "A large variety of different 1-2,-diols are investigated with regards to their monomers, dimers and chirality recognition. Jet-Raman and microwave spectroscopy are used to spectrally characterise the systems. The results are compared with different quantum chemical methods and their performance is benchmarked. For the monomers, an empirical linear model is derived to predict OH stretching frequencies. Combining rotational and vibrational spectroscopy, it is attempted to link intramolecular hydrogen bond strength to the asymmetry parameter of the nuclear quadrupole coupling constants. In case of the dimers some systems were identified that exhibit energetic chirality recognition. Local energy decomposition revealed that dispersion plays a crucial role for chirality recognition. Experimental as well as theoretical data has been made available on GRO-Data (https://data.goettingen-research-online.de/dataverse/phd_hartwig)." @default.
- W4311441878 created "2022-12-26" @default.
- W4311441878 creator A5090321664 @default.
- W4311441878 date "2022-12-14" @default.
- W4311441878 modified "2023-10-01" @default.
- W4311441878 title "Diols under Investigation: Benchmarking their Monomers, Dimers and Chirality Recognition" @default.
- W4311441878 doi "https://doi.org/10.53846/goediss-9628" @default.
- W4311441878 hasPublicationYear "2022" @default.
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