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Piperidine is one of the most recognizable structural entities among heterocyclic molecules. The current studies have been focused on structure–nonlinear optical performance relationship of such compounds. It is well known that the nonlinear optical materials play a vital role in the field of fiber optic communications and optical signal process. In this study, cis-2,6-bis(2-chlorophenyl)-3,3-dimethylpiperidin-4-one (2C3DMPO) compound which is a piperidine derivate has been analyzed in terms of structural, spectroscopic, electronic and nonlinear optical properties. Obtained theoretical results for 2C3DMPO are in good agreement with previously reported experimental data. In NMR calculations C4 atom gives signal at downfield region due to bonding electronegative O atom. The small energy gap between HOMO and LUMO energies, and the intensive interactions between the bonding and antibonding orbitals are indicators of high nonlinear optical properties.

Cis-2,6-bis(2-klorofenil)-3,3-dimetilpiperidin-4-one Bileşiği Üzerine Yapısal, Spektroskopik, Elektronik ve Doğrusal Olmayan Optiksel Araştırmalar