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

Mamoona Jillani; Suhaila Sapari; Syahrul Imran Abu Bakar; Fazira Ilyana Abdul Razak

doi:10.11113/mjfas.v21n2.3881

Authors

Mamoona Jillani Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia
Suhaila Sapari Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia
Syahrul Imran Abu Bakar Atta-ur-Rahman Institute for Natural Products Discovery (AuRIns), Universiti Teknologi MARA, Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor Darul Ehsan, Malaysia
Fazira Ilyana Abdul Razak Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia

DOI:

https://doi.org/10.11113/mjfas.v21n2.3881

Keywords:

Azobenzene derivatives, nonlinear optical properties, density functional theory, quantitative structure property relationship.

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

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