MOLECULAR STRUCTURE, FT-RAMAN, IR, NLO,  NBO, HOMO–LUMO ANALYSIS, PHYSICOCHEMICAL  DESCRIPTORS, ADME PARAMETERS,  AND PHARMACOKINETIC BIOACTIVITY  OF 2,3,5,6-TETRACHLORO-p-BENZOQUINONE

Suvitha, A.; El-Mansy, M.A.M.; Kothandan, Gugan; Steephen, Ananth

doi:10.1134/s0022476621090031

Cited by 12 publications

(4 citation statements)

References 26 publications

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“…FMO is an effective method to analyze the characteristics of electron donor and electron acceptor. 49 HOMO and HUMO are related to electron donor and electron acceptor, respectively. The HOMO–LUMO energy gap E g can be used to characterize the kinetic stability and chemical reactivity.…”

Section: Resultsmentioning

confidence: 99%

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Theoretical study on the adsorption of sulforaphane on B₁₂N₁₂-related nanocages based on density functional theory

Wu,

Li,

Liang

et al. 2023

New J. Chem.

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Section: Resultsmentioning

confidence: 99%

“…FMO is an effective method to analyze the characteristics of electron donor and electron acceptor. 49 HOMO and HUMO are related to electron donor and electron acceptor, respectively. Fig.…”

Section: Fmo Analysesmentioning

confidence: 99%

Theoretical study on the adsorption of sulforaphane on B₁₂N₁₂-related nanocages based on density functional theory

Wu,

Li,

Liang

et al. 2023

New J. Chem.

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“…A molecule's MESP is proportional to its electron density, and it may be used to locate electrophilic, nucleophilic, and hydrogen bonding interactions. [61,62] The electrostatic potential is a visual method for detecting a molecule's relative polarity. Red signifies the area with the most electronegative electrostatic potential, blue denotes the most positive electrostatic potential, and green denotes the area with the least electrostatic potential on the surface.…”

Section: Density and Potential Distribution Analysismentioning

confidence: 99%

On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study

Yahya

Kurtay

Suvitha

2022

J of Physical Organic Chem

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In this study, a detailed density functional theory (DFT) and time‐dependent (TD)‐DFT investigation of (E)‐2‐((5‐(2‐aryl)thiophen‐2‐yl)methylene)malononitrile backbone decorated with divergent donor subunits including triphenylamine (Q1), 2,3,6,7‐tetrahydro‐1H,5H‐pyrido[3,2,1‐ij]quinoline (Q2), 1‐phenylpiperidine (Q3), 1‐phenylpyrrolidine (Q4), and 4‐phenylmorpholine (Q5) were conducted consecutively. During the modelization of the dye molecules, the linker and acceptor subunits were kept identical to focus on the donor scaffolds' influence on the electronic and photophysical properties. The target photosensitizers were then abbreviated according to their different donor subunits, C(1‐5). Conducted computational studies reveal that these compounds have enhanced electronic properties and that their reduced bandgap (Ɛgap) energies prove their potent applicability as non‐linear optical (NLO) active components. Accordingly, the dye molecules were also investigated using UV–vis absorption spectra in the presence of various solvent systems. The global chemical reactivity descriptors, molecular electrostatic potential, and first‐order NLO response of C(1‐5) molecules were examined, and the thermodynamic parameters of target molecules, including heat capacity, entropy, enthalpy, free energy, and zero‐point energy, were also determined as a function of temperature (298.15 K).

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“…Frontier molecular orbital (FMO) energies were calculated as I = −E H and A = −E L , according to Koopmans, where quantify ionization potential is I and electron affinity is A. Global hardness factor (η) = 1/2(E L − E H ), chemical potential factor (µ) = 1/2(E L + E H ), global electrophilicity factor (ω) = µ 2 /2 and global softness factor (ζ) = 1/η [27] were also calculated.…”

Section: Physicochemical and Electronic Parameter Computationmentioning

confidence: 99%

Computational, Investigational Explorations on Structural, Electro-Optic Behavior of Pelargonidin Organic Colorant for TiO2 Based DSSCs

Satishkumar¹,

Udayakumar

Abed³

et al. 2022

Symmetry

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In an expedition for green-energy generation and to lower the cost per watt of solar energy, environmentally friendly biotic colorants were separated from Tectona grandis seeds. The prime colorant in the extract is pelargonidin which sensitizes titanium dioxide (TiO2)-based photo anodes. The pelargonidin-sensitized TiO2 nanomaterials endured structural, photosensitive, spectral and current-voltage interpretations. Frontier molecular orbital analysis, physicochemical and electronic parameter computation, UV–visible and DOS spectral analysis, van der Waals prediction and molecular electrostatic potential map were performed theoretically with Gaussian tools, and IR symmetry response was computed using the crystal maker software package. The pelargonidin-sensitized TiO2-created dye-sensitized solar cells which exhibited capable solar light energy to photon conversion proficiency. For comparative purposes, the commercial P25 Degussa TiO2-based DSSC was also fabricated and its proficiency was analyzed. The commercial TiO2 exhibited 57 % higher proficiency in comparison to the sol-gel-derived TiO2-based DSSC.

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MOLECULAR STRUCTURE, FT-RAMAN, IR, NLO, NBO, HOMO–LUMO ANALYSIS, PHYSICOCHEMICAL DESCRIPTORS, ADME PARAMETERS, AND PHARMACOKINETIC BIOACTIVITY OF 2,3,5,6-TETRACHLORO-p-BENZOQUINONE

Cited by 12 publications

References 26 publications

Theoretical study on the adsorption of sulforaphane on B₁₂N₁₂-related nanocages based on density functional theory

Theoretical study on the adsorption of sulforaphane on B₁₂N₁₂-related nanocages based on density functional theory

On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study

Computational, Investigational Explorations on Structural, Electro-Optic Behavior of Pelargonidin Organic Colorant for TiO2 Based DSSCs

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MOLECULAR STRUCTURE, FT-RAMAN, IR, NLO, NBO, HOMO–LUMO ANALYSIS, PHYSICOCHEMICAL DESCRIPTORS, ADME PARAMETERS, AND PHARMACOKINETIC BIOACTIVITY OF 2,3,5,6-TETRACHLORO-p-BENZOQUINONE

Cited by 12 publications

References 26 publications

Theoretical study on the adsorption of sulforaphane on B12N12-related nanocages based on density functional theory

Theoretical study on the adsorption of sulforaphane on B12N12-related nanocages based on density functional theory

On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study

Computational, Investigational Explorations on Structural, Electro-Optic Behavior of Pelargonidin Organic Colorant for TiO2 Based DSSCs

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Product

Resources

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Theoretical study on the adsorption of sulforaphane on B₁₂N₁₂-related nanocages based on density functional theory

Theoretical study on the adsorption of sulforaphane on B₁₂N₁₂-related nanocages based on density functional theory