Molecular structure, spectroscopic, Fukui function, RDG, anti-microbial and molecular docking analysis of higher concentration star anise content compound methyl 4-methoxybenzoate-DFT study

Beatrice, M. Latha; Delphine, S. Mary; Mary, M. Sony Michael; Robert, H. Marshan; Mol, K.Thibi

doi:10.1016/j.molstruc.2021.130381

Cited by 13 publications

(3 citation statements)

References 41 publications

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“…The NCIs-RDG analyses are useful tools to obtain insight into the intermolecular interactions, the repulsive interactions, and the nonlocalized dispersion within the reacting moieties. The RDG is generated from the electron density (ρ) RDG ( r ) = 1 2 3 π 2 3 | ∇ ρ false( r false) | ρ ( r ) 4 / 3 The RDG scatter graph is generated between RDG versus sign(λ 2 )ρ, where sign(λ 2 ) is the second eigenvalue of the electron density (ρ), which is useful to discern the nature of nonbonding interaction, and ρ provides information about the strength of these interactions …”

Section: Results and Discussionmentioning

confidence: 99%

Effect of Benzothiadiazole-Based π-Spacers on Fine-Tuning of Optoelectronic Properties of Oligothiophene-Core Donor Materials for Efficient Organic Solar Cells: A DFT Study

Zaier,

Martel,

Antosiewicz

2023

J. Phys. Chem. A

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In this work, five novel A-π-D-π-A type molecules D1–D5 were designed by adding unusual benzothiadiazole derivatives as π-spacer blocks to the efficient reference molecule DRCN5T for application as donor materials in organic solar cells (OSCs). Based on a density functional theory approach, a comprehensive theoretical study was performed with different functionals (B3LYP, B3LYP-GD3, B3LYP-GD3BJ, CAM-B3LYP, M06, M062X, and wB97XD) and with different solvent types (PCM and SMD) at the extended basis set 6-311+g(d,p) to evaluate the structural, optoelectronic, and intramolecular charge transfer properties of these molecules. The B3LYP-GD3BJ hybrid functional was used to optimize the studied molecules in CHCl 3 solution with the SMD model solvent as it provided the best results compared to experimental data. Transition density matrix maps were simulated to examine the hole–electron localization and the electronic excitation processes in the excited state, and photovoltaic parameters including open-circuit photovoltage and fill factor were investigated to predict the efficiency of these materials. All the designed materials showed promising optoelectronic and photovoltaic characteristics, and for most of them, a red shift. Out of the proposed molecules, [1,2,5]thiadiazolo[3,4- d ]pyridazine was selected as a promising π-spacer block to evaluate its interaction with PC 61 BM in a composite to understand the charge transfer between the donor and acceptor subparts. Overall, this study showed that adding π-spacer building blocks to the molecular structure is undoubtedly a potential strategy to further enhance the performance of donor materials for OSC applications.

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Section: Results and Discussionmentioning

confidence: 99%

Effect of Benzothiadiazole-Based π-Spacers on Fine-Tuning of Optoelectronic Properties of Oligothiophene-Core Donor Materials for Efficient Organic Solar Cells: A DFT Study

Zaier,

Martel,

Antosiewicz

2023

J. Phys. Chem. A

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“…4-Ethynylbenzoate (EBA), an anionic Raman reporter with a highly distinguishable fingerprint spectrum in the Raman-silent region, was taken as an example. 18 To eliminate the possibility of physical adsorption, the samples loaded with EBA were washed three times with stirring before analysis. The FTIR spectrum of liposome@Au NPs/EBA revealed absorption peaks at 2212, 1605, 1413 and 610 cm −1 , which were designated as the stretching vibration of C C, asymmetric/symmetrical stretching vibration of COO − and the deformation vibration mode of C–H (curve (b), Fig.…”

Section: Resultsmentioning

confidence: 99%