Impact of extended π-conjugated acceptor moieties on non-linear optical behavior in polar medium for designed 4,4-dimethyl-4H-indeno[1,2-b] thiophene based materials

Khalid, Muhammad; Wu, Gang; Umber, Areeha; Khan, Mashal; A.C. Braga, Ataualpa; Alhokbany, Norah; Ojha, Suvash Chandra

doi:10.1016/j.molliq.2024.124608

Journal of Molecular Liquids

2024

DOI: 10.1016/j.molliq.2024.124608

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Impact of extended π-conjugated acceptor moieties on non-linear optical behavior in polar medium for designed 4,4-dimethyl-4H-indeno[1,2-b] thiophene based materials

Muhammad Khalid,

Gang Wu,

Areeha Umber

et al.

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Cited by 3 publications

References 80 publications

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DFT insights into the nonlinear optical properties of azulene-stilbene dyads for photonics and optoelectronics

P.K.,

Pillai,

Al-Otaibi

et al. 2024

Journal of Molecular Liquids

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DFT insights into the nonlinear optical properties of azulene-stilbene dyads for photonics and optoelectronics

P.K.,

Pillai,

Al-Otaibi

et al. 2024

Journal of Molecular Liquids

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Modeling of graphene like structure by utilizing phenanthrocarbazole for tailoring the second-order nonlinear optical properties

Yadav,

Kumar,

Singh

2025

Materials Science in Semiconductor Processing

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Synthesis and characterization of fluorenone derivatives with electrical properties explored using density functional theory (DFT)

Farooq,

Muneer,

Shahid

et al. 2024

Sci Rep

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This study provides thorough computational and experimental assessments of four types of novel synthesized thiosemicarbazones. The compounds were effectively synthesized using a condensation reaction between thiosemicarbazide and fluorenone, producing a remarkable range of 70-88%. Additional chemical structures were examined utilizing spectroscopic methods, including Fouriertransform infrared spectroscopy (FTIR), NMR spectroscopy, and ultraviolet-visible spectroscopy. The computational analyses utilized DFT using the M06/6-311G (d, p) technique. The electrical characteristics, including the stability of orbitals via energy exchange between a donor and acceptor, can be evaluated by natural bond orbital (NBO) analysis. The nonlinear optical (NLO) properties were analyzed to detect any prohibited energy gaps. FTIR and UV-visible data were computed using the identical M06/6-311G (d, p) level of theory. The NBO test has confirmed the occurrence of charge separation due to the efficient transfer of electrons from the donor to the acceptor unit over the π bridge. The molecular chemical softness and hardness are dependable indications of a molecule's chemical stability. A significant magnitude of the absolute value of polarizability and hyperpolarizability indicates considerable dispersion of electric charge. The outcomes derived from Density Functional Theory (DFT) generally align well with experimental findings.

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Impact of extended π-conjugated acceptor moieties on non-linear optical behavior in polar medium for designed 4,4-dimethyl-4H-indeno[1,2-b] thiophene based materials

Cited by 3 publications

References 80 publications

DFT insights into the nonlinear optical properties of azulene-stilbene dyads for photonics and optoelectronics

DFT insights into the nonlinear optical properties of azulene-stilbene dyads for photonics and optoelectronics

Modeling of graphene like structure by utilizing phenanthrocarbazole for tailoring the second-order nonlinear optical properties

Synthesis and characterization of fluorenone derivatives with electrical properties explored using density functional theory (DFT)

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