Optical, Fluorescence with quantum analysis of hydrazine (1, 3- Dinitro Phenyl) by DFT and Ab initio approach

Glory, D. Cecily Mary; Sambathkumar, K.; Madivanane, R.; Velmurugan, Gunasekaran; Gayathri, R.; Nithiyanantham, S.; Venkatachalapathy, M.; Rajkamal, N.

doi:10.1016/j.molstruc.2017.12.046

Cited by 2 publications

(1 citation statement)

References 21 publications

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“…The transitions between a bonding or lone-pair orbital are non-bonding or anti-bonding orbital. But the absorption bandwidth could indicate the degree of agglomeration [32]. So the electronic absorption corresponds to the transition from the ground to the first excited state and is mainly described by one electron excitation from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO).Electronic transitions are usually classified according to the orbitals engaged or to specific parts of the molecule involved.…”

Section: Transition State Calculationsmentioning

confidence: 99%

Medicinal Plant Using Ground State Stabilization of Natural Antioxidant Curcumin by Keto-Enol Tautomerisation

Manimaran¹,

Sambathkumar

Gayathri³

et al. 2018

Nat. Prod. Bioprospect.

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Curcumin is a medicinal agent that exhibits anti-cancer properties and bioactive pigment in Turmeric has a huge therapeutic value. It has a keto-enol moiety that gives rise to many of its chemical properties. A recent study has shown that keto-enol tautomerisation at this moiety is implicated the effect of curcumin. The tautomerisation of curcumin in methanol, acetone and acetonitrile are used in nuclear magnetic resonance (1H, 13C) spectroscopy. It was characterized using UV, IR and Raman spectral values. The molecular electrostatic potential surface of the Curcumin has been visualized in electropositive potential in the region of the CH3+ group and most electronegative potential in the two oxygen atom has very strong binding group. In the following, the modality of structural and thermo dynamical parameters, electrophilicity (ω), chemical potential (μ), chemical hardness (η) and electronic charge transfer confirms the local reactivity. The rate constant of tautomerisation of curcumin shows strong temperature dependence. Molecular electrostatic potential and Temperature dependence of various thermodynamic properties like is increase with increase in temperature for monomer and dimer of various electrical fields.

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Section: Transition State Calculationsmentioning

confidence: 99%

Medicinal Plant Using Ground State Stabilization of Natural Antioxidant Curcumin by Keto-Enol Tautomerisation

Manimaran¹,

Sambathkumar

Gayathri³

et al. 2018

Nat. Prod. Bioprospect.

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Synthesis, morphological, structural, functional, optical and computational properties of nickel oxide nanoparticles using hydrothermal method

Venkatachalapathy¹,

Rajkamal²,

Sambathkumar³

et al. 2022

DJNB

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In this work, hydrothermal synthesis of NiO nanoparticles in aqueous solutions at higher temperatures was used. An investigation of its optical and electrical capabilities might be done in many ways. As a result, the size and structure of NiO nanoparticles were characterised using a scanning electron microscope. A powder X-ray diffractometer was used to measure experimentally the crystallite grain size and dislocation density, which were computed using the Scherer formula. The functional groups of the title nanoparticles were easily distinguishable in the FTIR spectrum. After optical absorption analyses, NiO nanoparticles were shown to have optimised UV-Visible transmittance. The density functional theory (B3LYP) was used to compute the bonding of molecular properties of NiO in the ground state using the basis sets 6-311+G (d, p) and 6-311++G (d, p). There is evidence of charge transfer in molecules based on the computed molecular electrostatic potential (MESP), Thermodynamic properties, HOMO and LUMO energies determined. The scientific applications of this NiO nanomaterial would be well served by this material.

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Optical, Fluorescence with quantum analysis of hydrazine (1, 3- Dinitro Phenyl) by DFT and Ab initio approach

Cited by 2 publications

References 21 publications

Medicinal Plant Using Ground State Stabilization of Natural Antioxidant Curcumin by Keto-Enol Tautomerisation

Medicinal Plant Using Ground State Stabilization of Natural Antioxidant Curcumin by Keto-Enol Tautomerisation

Synthesis, morphological, structural, functional, optical and computational properties of nickel oxide nanoparticles using hydrothermal method

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