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- W2044493327 abstract "A vibrational analysis of 2-fold hydrogen bonds between an isophthalic amide donor and different acceptors is presented. These systems can be considered as mimetics for the hydrogen-binding situation of numerous supramolecular compounds such as rotaxanes, catenanes, knotanes, and anion receptors. We calculated pronounced red-shifts up to 65 cm-1 for the stretching modes of the acceptor carbonyl as well as for the donor NH2 groups, whereas we observe a blue shift for the NH2 bending modes and an additional weak hydrogen bond between the acceptor and the middle C−H group of the donor. The red and blue shifts observed for different modes in various complexes have been correlated with the binding energy of the complexes, independently. In comparison with comparable single hydrogen bonds, we find for the 2-fold hydrogen bonds smaller red shifts for the N−H stretch modes of the donor but larger red shifts for the CO stretch mode of the acceptor. Furthermore, our results indicate that the pronounced blue shift of the C−H stretch mode is basically caused by the fact that the acceptor is fixed directly above this group due to the 2-fold hydrogen bond." @default.
- W2044493327 created "2016-06-24" @default.
- W2044493327 creator A5012465070 @default.
- W2044493327 creator A5048929317 @default.
- W2044493327 creator A5068226947 @default.
- W2044493327 date "2006-11-01" @default.
- W2044493327 modified "2023-10-17" @default.
- W2044493327 title "Frequency Analysis of Amide-Linked Rotaxane Mimetics" @default.
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- W2044493327 doi "https://doi.org/10.1021/jp065327m" @default.
- W2044493327 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17125313" @default.
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