Work

Computational Approaches in Predicting Nonlinear Optical Properties of Azobenzene Derivatives: “A Synergistic DFT - QSPR Perspective"

Year: 2025

Type: article

Abstract: The contribution of theoretical analysis and predictions in the development of nonlinear optics has significantly increased, successfully guiding experimental work to achieve favorable outcomes. Recent developments in nonlinear optics are discussed here through theoretical calculations involving density functional theory (DFT) and quantitative structure-property relationship (QSPR) perspectives. This study focuses on calculating the nonlinear optical (NLO) properties of azobenzene systems using computational strategies via DFT and QSPR methods. Although quantitative work on azobenzene is extensively reported, research relating this compound to NLO properties is limited, providing the main motivation for this study. Routes to calculate NLO properties are laid out and extensively discussed herein

Source: Malaysian Journal of Fundamental and Applied Sciences

DOI: 10.11113/mjfas.v21n2.3881

Authors: Mamoona Jillani, Suhaila Sapari, Syahrul Imran Abu Bakar, Fazira Ilyana Abdul Razak

Institutions: University of Technology Malaysia, Universiti Teknologi MARA

Language: English

Topic: Nonlinear Optical Materials Research

Subfield: Electronic, Optical and Magnetic Materials

Field: Materials Science

Domain: Physical Sciences

Open Access status: diamond

Funders: Ministry of Higher Education, Malaysia, Universiti Teknologi Malaysia, Centro de Instrumentación Científico-Técnica, Universidad de Jaén

Awards: G1001717021, G230145668, G7653821823