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- W2912150856 abstract "Abstract Diethylenetriamines and diethanolamines carrying a carbamate‐protected amine and peripheral reactive units are valuable synthetic building blocks for hydrogel crosslinkers or biohybrid materials because they enable orthogonal functionalization. However, the carbamate unit leads to restricted rotational mobility, affecting both physical and chemical properties of the amines. To gain insight into the rotational behavior of such systems, a series of carbamate‐protected amines with different peripheral units was synthesized and their rotational barriers were studied by dynamic NMR measurements and electronic structure calculations. Experimentally observed barriers were in the range of 61 to 66 kJ/mol and were mostly dependent on the size of the peripheral groups rather than their hydrogen bonding ability. Density functional theory (DFT) and MP2 calculations yielded barriers of similar order of magnitude, albeit differing in the overall trends. The data suggest that for improved theoretical estimates of free energy barriers ab initio molecular dynamics simulations in explicit solvent would be required." @default.
- W2912150856 created "2019-02-21" @default.
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- W2912150856 date "2019-02-14" @default.
- W2912150856 modified "2023-10-15" @default.
- W2912150856 title "Rotational barriers of carbamate-protected amine crosslinkers for hydrogels: A combined experimental and computational study" @default.
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- W2912150856 doi "https://doi.org/10.1002/poc.3936" @default.
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