Computational modeling of imines based anti-oxidant and anti-esterases compounds: Synthesis, single crystal and In-vitro assessment

Raza, Muhammad Asam; Farwa, Umme; Danish, Muhammad; Ozturk, Seyhan; Aagar, Aysen Alaman; Dege, Necmi; Rehman, Shafiq Ur; Al-Sehemi, Abdullah G.

doi:10.1016/j.compbiolchem.2023.107880

Cited by 34 publications

(3 citation statements)

References 47 publications

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“…The best solution for satisfying these demands is the use of photonic materials [21,22]. Because of the numerous applications associated with optoelectronics and photonics [23][24][25], such as telecommunications, optical signals, data storage [26][27][28], optical computing telecommunications [29,30] optical sensing [31,32], the formation of the new generation of NLO-materials [33,34] is significant. Scientists have suggested a few tactics to improve the molecules/compounds nonlinear optical (NLO) characteristics.…”

Section: Introductionmentioning

confidence: 99%

A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods

Hussain,

Iqbal,

et al. 2023

Int J of Quantum Chemistry

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Perylene diimide (PDI) and naphthalene diimides (NDIs) are compounds widely used in supramolecular structures due to their versatile and functional properties. They have high absorptions and photoluminescence capabilities, which make them ideal for electronic transition studies. Reflux method, a widely employed synthetic technique, was utilized to synthesize NDI and PDI derivatives. In this method, the respective amino acids and NTDA (naphthalene‐1,4,5,8‐tetracarboxylic dianhydride) were combined in acetic acid and the resulting mixture was subjected to reflux. This study centered on a diverse set of NDI and PDI ligands, comprising L‐ala‐NDI, B‐ala‐NDI, Gly‐NDI, Imi‐NDI, Pyr‐NDI, L‐ala‐PDI, B‐ala‐PDI, Gly‐PDI, Imi‐PDI, and Pyr‐PDI ligands. Crystal structures were obtained for three NDI ligands, while the characterization of all ligands involved several analytical techniques such as NMR, IR, UV, DFT, TD‐DFT calculations, and single‐crystal x‐ray crystallography specifically for the NDI ligands. The investigation focused on studying the electron acceptor/donor behavior of the NDI and PDI ligands, identifying their potential for charge transfer applications. Furthermore, the NLO (nonlinear optical) response of all 10 NDI and PDI ligands was assessed through an analysis involving HOMO‐LUMO, TDM, EDDM, NCI, Iso‐surface, MEP, natural population, and DOS analysis. This evaluation encompassed the examination of linear polarizability, as well as first and second hyperpolarizability in the context of NLO. The findings of the study revealed that Gly‐PDI, Imi‐PDI, L‐ala‐PDI, and B‐ala‐PDI ligands displayed a higher NLO response compared with the other ligands. These results highlight the potential of these ligands for nonlinear optical applications. The comprehensive characterization and assessment of the NDI and PDI ligands contribute to a deeper understanding of their electron properties, positioning them as promising candidates for charge transfer and nonlinear optical materials.

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Section: Introductionmentioning

confidence: 99%

A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods

Hussain,

Iqbal,

et al. 2023

Int J of Quantum Chemistry

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“…An element with a greater ionization potential and electron affinity is indicative of a higher electronegativity value for that element [ 59 ]. Typically, the electron affinity is shown to be lower than the ionization potential, indicating a molecule's pronounced propensity for electron acquisition [ 60 ]. The quantification of a molecule's capacity to accept electrons is evaluated by the global electrophilicity index, which relies on the concepts of chemical potential and chemical hardness [ 61 ].…”

Section: Resultsmentioning

confidence: 99%

Synthesis, solvent role, absorption and emission studies of cytosine derivative

Elangovan,

Arumugam,

Almansour

et al. 2024

Heliyon

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“…It is important to emphasize that DFT-based calculations are crucial for gathering important structural data since they are used to interpret the reaction mechanism, stability, reacting sites, electronic characteristics, and miscellaneous spectral data. 24–30 Several studies have been reported for the synthesis and spectral analysis of thiourea derivatives. 31–34 However, no detailed spectroscopic investigation exists for the N -phenyl thiourea derivative linked to amino benzamide on the same molecular framework.…”

Section: Introductionmentioning

confidence: 99%

Revealing the contributions of DFT to the spectral interpretation for an amino benzoyl thiourea derivative: Insights into experimental studies from theoretical perspectives, and biological evaluation

Hegazy,

Haiba,

Awad

et al. 2023

New J. Chem.

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Computational modeling of imines based anti-oxidant and anti-esterases compounds: Synthesis, single crystal and In-vitro assessment

Cited by 34 publications

References 47 publications

A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods

A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods

Synthesis, solvent role, absorption and emission studies of cytosine derivative

Revealing the contributions of DFT to the spectral interpretation for an amino benzoyl thiourea derivative: Insights into experimental studies from theoretical perspectives, and biological evaluation

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