Noncovalent interaction stabilizes the 2,4-Dinitrophenylhydrazone Derivatives over g-C3N4 surface to enhance optical properties: Synthesis, characterization, and DFT investigation

Alotaibi, Mohammed T.

doi:10.1016/j.molstruc.2020.128192

Cited by 17 publications

(7 citation statements)

References 43 publications

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“…The result of the product of the electron density ρ(r) and the sign of the second-lowest eigenvalues of the electron density Hessian matrix (λ 2 (r)) is highly significant in anticipating the nature of interaction. The attractive, repulsive, and intermediate interactions correspond to sign(λ 2 ) × ρ < 0 and sign(λ 2 ) × ρ > 0 and sign(λ 2 ) × ρ ≈ 0 . Two-dimensional (2D) scatter plots and the 3D-RDG isosurface densities of studied molecules in the GS are indicated in Figure .…”

Section: Resultsmentioning

confidence: 99%

“…The attractive, repulsive, and intermediate interactions correspond to sign(λ 2 ) × ρ < 0 and sign(λ 2 ) × ρ > 0 and sign(λ 2 ) × ρ ≈ 0. 63 Two-dimensional (2D) scatter plots and the 3D-RDG isosurface densities of studied molecules in the GS are indicated in Figure 5 . Correspondingly, as shown in the RDG plots, there are three kinds of spikes in the zone between −0.05 and 0.05 a.u.…”

Section: Resultsmentioning

confidence: 99%

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Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives: DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer

Abdelaziz,

Chérif,

Gassoumi

et al. 2023

J. Phys. Chem. A

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In this study, we report on the green fluorescence exhibited by nitrobenzofurazan-sulfide derivatives (NBD-S i , i = 1–4). The optical responses of these studied compounds in a polar methanol solvent were simulated by the use of time-dependent density functional theory (TD-DFT) employing the Becke-3-Parameter-Lee–Yang–Parr (B3LYP) functional along with the 6-31G(d,p) basis set. The computed energy and oscillator strength (f) results complement the experimental results. The band gap was calculated as the difference between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO). Additionally, the density of states (DOS) was computed, providing a comprehensive understanding of the fundamental properties of these materials and further corroborating the experimental data. When the experimental data derived from ultraviolet/visible (UV/visible) and fluorescence spectroscopic techniques and those from simulated spectra are analyzed, the extracted values match up adequately. In addition, the NBD-sulfide compounds exhibit a large Stokes shift up to 85 nm in a polar methanol solvent. They are hypothesized to represent a novel paradigm of excited-state intramolecular charge transfer (ICT). To understand the intrinsic optical properties of NBD-S i materials, an ICT was identified, and its direction within the molecule was evaluated using the ratio of βvect and βtotal, values extracted from the computed nonlinear optical (NLO) properties. Moreover, the reduced density gradient (RDG)-based noncovalent interactions (NCIs) were employed to characterize the strength and type of NBD-Si interactions. Furthermore, noncovalent interactions were identified and categorized using the Quantum Theory of Atoms in Molecules (QTAIM) analysis. Ultimately, the combination of Hirshfeld surface analysis and DFT calculations was utilized to enhance the characterization and rationalization of these NCIs.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives: DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer

Abdelaziz,

Chérif,

Gassoumi

et al. 2023

J. Phys. Chem. A

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“…The RDG represents a color code to examine the interaction within the systems molecular. Blue zone indicates the presence of strong attractive interactions (ρ > 0; λ 2 < 0), such as hydrogen bond, red zone indicates the presence of strong repulsive interactions (ρ > 0; λ 2 > 0), such as steric effect and green zone shows the presence of weak interaction (ρ ≈ 0, λ 2 ≈ 0) such as VDW interaction [ 45 ]. Showing the 2D and 3D RDG plots ( Figure 15 ) proves that the blue isosurface located between the H atom and the O-H group indicates the presence of H-B.…”

Section: Resultsmentioning

confidence: 99%

“…It also defined the independent gradient function (δg), the inter-fragment (δg inter ) and intra-fragment (δg intra ) to show interaction regions in the IGM. The multiwfn program was used to carry out the IGM analysis to reveal the non-covalent interactions ( Figure 16 ) of our compound 4MBN [ 45 ]. This figure shows the range of δg values with an upper limit 0.2 (red color) and a lower limit is 0 (blue color).…”

Section: Resultsmentioning

confidence: 99%

Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and molecular docking study

Medimagh

Issaoui

Gatfaoui

et al. 2021

Heliyon

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Impact of non-covalent interactions on FT-IR spectrum and properties of 4methylbenzylammonium nitrate. A DFT and Molecular docking study, HELIYON, https://doi.org/10.1016/ j.heliyon.2021.e08204. This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.

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“…A study on the noncovalent interaction between the 2,4‐dinitrophenylhydrazone (2,4 graphitic DNP) derivatives and carbon nitride was also conducted. [ 84 ] Derivatives of 2,4‐DNP hydrazine were produced and combined with g‐C 3 N 4 to increase the light absorption of the resulted photocatalyst. Some of the spectroscopic techniques, such as the FTIR and UV–vis, were used for characterization in different polar solvents like N , N ‐dimethylformamide (DMF) and acetonitrile (ACN).…”

Section: Surface Functionalization Of G‐c3n4mentioning

confidence: 99%

Functionalized Graphitic Carbon Nitrides for Environmental and Sensing Applications

Fidan

Torabfam

Saleem

et al. 2021

Adv Energy and Sustain Res

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Graphitic carbon nitride (g‐C3N4) is a metal‐free semiconductor that has been widely regarded as a promising candidate for sustainable energy production or storage. In recent years, g‐C3N4 has become the center of attention by virtue of its impressive properties, such as being inexpensive, easily fabricable, nontoxic, highly stable, and environment friendly. Herein, the recent research developments related to g‐C3N4 are outlined, which sheds light on its future prospective. Various synthetic methods and their impact on the properties of g‐C3N4 are detailed, along with discussion on frequently used characterization methods. Different approaches for g‐C3N4 surface functionalization, mainly categorized under covalent and noncovalent strategies, are outlined. Moreover, the processing methods of g‐C3N4, such as g‐C3N4‐based thin films, hierarchical, and hybrid structures, are explored. Next, compared with the extensively studied energy‐related applications of the modified g‐C3N4s, relatively less‐examined areas, such as environmental and sensing, are presented. By highlighting the strong potential of these materials and the existing research gaps, new researchers are encouraged to produce functional g‐C3N4‐based materials using diverse surface modification and processing routes.

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Noncovalent interaction stabilizes the 2,4-Dinitrophenylhydrazone Derivatives over g-C3N4 surface to enhance optical properties: Synthesis, characterization, and DFT investigation

Cited by 17 publications

References 43 publications

Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives: DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer

Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives: DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer

Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and molecular docking study

Functionalized Graphitic Carbon Nitrides for Environmental and Sensing Applications

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