Synthesis and characterisation of formohydrazide derivatives as potential antimicrobial agents: molecular docking and DFT studies

Gunavathi, S.; Venkateswaramoorthi, R.; Arulvani, K.; Bharanidharan, S.

doi:10.1080/00268976.2022.2053219

Cited by 5 publications

(2 citation statements)

References 36 publications

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“…The results of the computed evaluation of both α o and β o of NDI and PDI ligands after optimization using 6‐31G(d,p) basis set with B3LYP level of theory, are shown in Figures 37–39. In comparison to the other sets, 6‐31G(d,p) basis set with B3LYP level of theory sets are more noticeable, the results stated by Li et, al [60,61].…”

Section: Synthesis and Characterizationmentioning

confidence: 83%

“…Linear isotropic and anisotropic polarizabilitiesThe results of the computed evaluation of both α o and β o of NDI and PDI ligands after optimization using 6-31G(d,p) basis set with B3LYP level of theory, are shown in Figures37-39. In comparison to the other sets, 6-31G(d,p) basis set with B3LYP level of theory sets are more noticeable, the results stated by Li et, al[60,61]. PDI ligands have high frequency independent and dependent linear isotropic polarizability (αiso) then NDI ligands, in Figure37A,B.…”

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confidence: 81%

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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: Synthesis and Characterizationmentioning

confidence: 83%

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confidence: 81%