Abstract
The experimental electron density of a chromone derivative was determined from a multipole refinement of 100 K X-ray synchrotron data and complemented by theoretical calculations with experimental and optimized geometry. Atomic and topological properties were obtained using the Quantum Theory of Atoms in Molecules approach. The examination of topological parameters unambiguously showed π-delocalization within the H-bonded ring. The application of source function analysis confirmed the intramolecular N–H···O hydrogen bond to be a resonance-assisted hydrogen bond. The topological study confirmed the covalent nature of N–H···O interaction and the electrostatic nature of weak C–H···O interactions.
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