Synthesis, characterization, and third-order nonlinear optical properties of a new neolignane analogue. Issue 82 (22nd August 2016)

• Record Type: Journal Article
• 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, Basílio; Napolitano, Hamilton B.
• Is Part Of: RSC advances. Volume 6:Issue 82(2016)
• Page Start: 79215
• Page End: 79227
• Publication Date: 2016-08-22
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c6ra14961h
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : 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. Abstract : 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 ( α ) and second hyperpolarizability ( γ ). 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.