Exploring the ON/OFF nonlinear optical (NLO) response in tetracene-based chromophores: A DFT study on solvent and frequency-dependent NLO properties for switching applications

Nadeem, Sehar; Anwar, Abida; Usman Khan, Muhammad; Hassan, Abrar Ul; Abdullah Alrashidi, Khalid

doi:10.1016/j.molliq.2024.125730

Journal of Molecular Liquids

2024

DOI: 10.1016/j.molliq.2024.125730

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Exploring the ON/OFF nonlinear optical (NLO) response in tetracene-based chromophores: A DFT study on solvent and frequency-dependent NLO properties for switching applications

Sehar Nadeem,

Abida Anwar,

Muhammad Usman Khan

et al.

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Cited by 2 publications

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Tailored Silica‐Based Sensors (SBA‐Pr‐Ald‐MA) for Efficient Detection of Iron (III) Ions: A Comprehensive Theoretical and Experimental Viewpoint

Mohammadi Ziarani,

Ebrahimi,

Feizi‐Dehnayebi

et al. 2024

Applied Organom Chemis

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The synthesis and characterization of SBA‐Pr‐Ald‐MA as a modified mesoporous silica material made from SBA‐15 are presented in this work. Meldrum's acid (MA), 2‐chloroquinoline‐3‐carbaldehyde, and 3‐(chloropropyl)‐trimethoxysilane were used to functionalize the SBA‐15. The detection limit of 7.80 × 10−8 M for SBA‐Pr‐Ald‐MA demonstrated its exceptional selectivity toward Fe3+ ions. Density functional theory (DFT) calculations were conducted using B3LYP/6‐311g(d,p)/LANL2DZ to investigate the molecular electrostatic potential (MEP), geometry optimization, molecular orbital analysis, quantum chemical descriptors, and photoinduced electron transfer (PET). Geometry optimization and the MEP diagram verified the mechanism of the interaction obtained from experimental results. PET analysis indicated that the electrons transition to the LUMO of the Pr‐Ald‐MA + Fe3+ complex, leading to maximum fluorescence quenching efficiency. Future research could explore the sensor's application in real‐world environmental monitoring systems and extend its application to detect other hazardous metal ions.

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Tailored Silica‐Based Sensors (SBA‐Pr‐Ald‐MA) for Efficient Detection of Iron (III) Ions: A Comprehensive Theoretical and Experimental Viewpoint

Mohammadi Ziarani,

Ebrahimi,

Feizi‐Dehnayebi

et al. 2024

Applied Organom Chemis

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Synthesis, spectroscopic characterization, and DFT-based solvation studies of static and dynamic Nonlinear Optical activity and Light Harvesting Efficiency of 5-nitro-3-phenyl-7-azaindole

Karmakar,

Podder,

Dey

et al. 2025

Optical Materials

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Exploring the ON/OFF nonlinear optical (NLO) response in tetracene-based chromophores: A DFT study on solvent and frequency-dependent NLO properties for switching applications

Cited by 2 publications

References 75 publications

Tailored Silica‐Based Sensors (SBA‐Pr‐Ald‐MA) for Efficient Detection of Iron (III) Ions: A Comprehensive Theoretical and Experimental Viewpoint

Tailored Silica‐Based Sensors (SBA‐Pr‐Ald‐MA) for Efficient Detection of Iron (III) Ions: A Comprehensive Theoretical and Experimental Viewpoint

Synthesis, spectroscopic characterization, and DFT-based solvation studies of static and dynamic Nonlinear Optical activity and Light Harvesting Efficiency of 5-nitro-3-phenyl-7-azaindole

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