Synthesis and structural studies on (<i>E</i>)-3-(2,6-difluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one: a promising nonlinear optical material
Igor D. Borges, J. A. V. Danielli, V. E. G. Silva, Lóide O. Sallum, Jaqueline E. Queiroz, Lucas D. Dias, Ievgeniia Iermak, Gilberto L. B. Aquino, Ademir J. Camargo, Clodoaldo Valverde, Francisco A. P. Osório, B. Baseia, Hamilton B. Napolitano
Abstract
, higher than those obtained from a few similar types of molecule, showing that the chalcone crystal can be considered as a nonlinear optical material. Also, molecular theoretical calculations such as infrared spectrum assignments, frontier molecular orbital analysis and MEP were implemented, revealing that the most positive region is around the hydrogen atoms of the aromatic rings, and electrophilic attack occurs on the carbonyl group.
Topics & Concepts
Nonlinear opticalChemistryNonlinear systemComputational chemistryCombinatorial chemistryPhysicsQuantum mechanicsNonlinear Optical Materials ResearchPorphyrin and Phthalocyanine ChemistryPhotochemistry and Electron Transfer Studies