Theoretical Charge Density Analysis and Nonlinear Optical Properties of Quasi-Planar 1-Aryl(hetaryl)-5-phenylpent-1-en-4-yn-3-onesстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 18 марта 2017 г.
Аннотация: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.