Synthesis, characterization, and third-order nonlinear optical properties of a new neolignane analogue

• Published in: RSC advances 2016-01, Vol.6 (82), p.79215-79227
• Main Authors: Vaz, Wesley F, Custodio, Jean M. F, Silveira, Rafael G, Castro, Adailton N, Campos, Carlos E. M, Anjos, Murilo M, Oliveira, Guilherme R, Valverde, Clodoaldo, Baseia, Baslio, Napolitano, Hamilton B
• Format: Article
• Language: English
• Subjects: Analogue; Diffraction; Dynamical systems; Electrostatics; Mathematical analysis; Molecular structure; Nonlinear dynamics; Nonlinearity
• ISSN: 2046-2069; 2046-2069
• DOI: 10.1039/c6ra14961h

Recently, a wide number of pharmacological activities, such as anti-leishmanial, antioxidant and antitumor, have been discovered for neolignane analogues. To provide a view of the non-linear optical behavior of the third order of the crystal 2-(4-nitrophenoxy)-1-phenylethanone (NPH-PE) in the static and dynamic cases, we calculated its linear polarizability ( ) and second hyperpolarizability ( ). We used a new supermolecule approach combined with an iterative electrostatic system whose atoms of the neighboring molecules are represented by point charges. A comprehensive investigation of NPH-PE is reported by single crystal X-ray diffraction and FT-Raman and NMR spectroscopy. In addition, a combination of density functional theory (DFT) with the CAM-B3LYP functional and the 6-311+G(d) basis set was used to calculate the molecular structure optimization, the vibrational frequencies, and the intensity of the vibrational bands. Concerning the values of the third-order optical nonlinearity, the second hyperpolarizability of the embedded molecule showed an increase of 125 058% in comparison with the corresponding result in the static case. This paper presents an extensive study of a new neolignane analogue using experimental and theoretical approach and brings highlights in solid state characterization and electronic properties.