DFT Studies on Nonlinear Optical Properties of N-[(Naphthalen-5-yl)methyl]-4-Nitrobenzamine. (2019)

• Record Type: Journal Article
• Authors: Linda Varghese, Anju; Abraham, Ignatious; George, M.
• Is Part Of: Materials today. Volume 9:Part 1(2019)
• Page Start: 92
• Page End: 96
• Publication Date: 2019
• Subjects: Nonlinear optical (NLO) materials -- Hyperpolarizablity -- B3LYP; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2019.02.041
• Languages: English
• ISSNs: 2214-7853

Abstract

Abstract: Nonlinear optical (NLO) properties of N-substituted p -nitroaniline molecule, N-[(Naphthalen-5-yl)methyl]-4 nitrobenzamine has been calculated theoretically. The theoretical calculations were performed at B3LYP/6-31G(d, p) level. It exhibits large first static hyperpolarizability. The optical response of this molecular system is compared with that of p -nitroaniline, which is an excellent NLO dye. The result shows that, naphthalene derivatives of p -nitroaniline, exhibit large hyperpolarizability than p -nitroaniline and hence can be recommended for photovoltaic device fabrication.