Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study

Hussain, Wajid; Ali, Hafiz Saqib; Iqbal, Muhammad Shahid; Bashir, Muhammad Rashid; Khan, Maroof Ahmad; Hanif, Muhammad; Sandali, Yahya; Irfan, Ahmad; Li, Hui

doi:10.1007/s00214-024-03098-w

Theor Chem Acc

2024

DOI: 10.1007/s00214-024-03098-w

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Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study

Wajid Hussain,

Hafiz Saqib Ali,

Muhammad Shahid Iqbal

et al.

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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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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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show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

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Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study

Cited by 1 publication

References 32 publications

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

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

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