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- W4295128309 abstract "Abstract The structure of two perhalomethylated chromones, 2‐chlorodifluoromethylchromone ( a ) and its 6‐nitro substituted derivative ( b ), are investigated. The supramolecular assembly is governed by the hydrogen bond interaction (C−H···O) between the olefinic proton (OC−C(=C<)‐ H ) and the carbonyl oxygen atom (>C= O ) giving rise to center‐symmetric graph‐set motifs. The H···O interatomic distance is shorter in ( b) suggesting a stronger hydrogen bonding for this derivative. Quantum Theory of Atoms in Molecules (QTAIM) and natural bond orbital (NBO) calculated energies and the higher polarity computed for ( b) agree with this experimental finding. The Molecular Electrostatic Potential (MEP) graph shows a distinctive C···Cl contact, found only for ( b) , involving a more electrophilic methine carbon atom." @default.
- W4295128309 created "2022-09-11" @default.
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- W4295128309 date "2022-09-09" @default.
- W4295128309 modified "2023-10-15" @default.
- W4295128309 title "Perhalomethyl Chromones: Spectroscopic, X‐Ray Diffraction, Hirshfeld Surface, and Density Functional Theory Studies of the Noncovalent Interactions" @default.
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- W4295128309 doi "https://doi.org/10.1002/crat.202200085" @default.
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