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- W2368021708 abstract "The topological features of intermolecular bonding have been investigated by theoretical charge density analysis of six crystalline 1-aryl(hetaryl)-5-phenylpent-1-en-4-yn-3-ones. The energies of intermolecular interactions have been estimated from intermolecular bond critical point properties. The molecules crystallize in three supramolecular synthons through 2–6 C–H···O═C interactions, and the binding energy was found to be characteristic for each synthon and comparable to that of a single O–H···O hydrogen bond. Comparison of C–H···O bonding at quasi-planar pentenynones, chalcones, and polyenones allowed making suggestions about a possible synthetic route to acentric materials with nonlinear optical properties based on these molecules." @default.
- W2368021708 created "2016-06-24" @default.
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- W2368021708 date "2016-05-23" @default.
- W2368021708 modified "2023-09-27" @default.
- W2368021708 title "Theoretical Charge Density Analysis and Nonlinear Optical Properties of Quasi-Planar 1-Aryl(hetaryl)-5-phenylpent-1-en-4-yn-3-ones" @default.
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- W2368021708 doi "https://doi.org/10.1021/acs.cgd.6b00423" @default.
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