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Unveiling the peculiar hydrogen bonding behavior of solvated N-heterocyclic carbenes

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Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP05369B, Paper
Oldamur Holloczki
After fitting a molecular mechanical force field for imidazol-2-ylidenes, MD simulations revealed carbene-carbene and three-center hydrogen bonds of carbenes. The practical importance of these structures is also highlighted.
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