Computational Study on Molecular Structure, UV-Visible and Vibrational Spectra and Frontier Molecular Orbital Analysis of (E)-7-((2-Chloroquinolin-3-yl)methylene)-1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-one

Adole, Vishnu A.; Bukane, Abhijit R.; Waghchaure, Ravindra Haribhau; Shinde, Rohit S.; Jagdale, Bapu S.

doi:10.52711/0974-360x.2022.00184

Cited by 5 publications

(1 citation statement)

References 62 publications

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“…DFT is a method that can provide a good deal of information regarding the physical and chemical behavior of the molecules. [38][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53] In this unique circumstance, I would like to present current research on ultrasound assisted synthesis, molecular structure, UV-visible assignments, MEP, and Mulliken charges study of (E)-3-(4chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one: a DFT and experimental study correlational.…”

Section: Introductionmentioning

confidence: 99%

Ultrasound Assisted Synthesis, Molecular Structure,UV-Visible Assignments, MEP and Mulliken Charges Study of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl) prop-2-en-1-one: Experimental and DFT Correlational

Shinde

2021

Mat. Sci. Res. India

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Present investigation deals with the synthesis and density functional theory study (DFT) of a chalcone derivative; (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (CPMPP). The synthesis of a CPMPP has been carried out by the reaction of 4-methoxyacetophenone and 4-chlorobenzalehyde in ethanol at 30 ℃ under ultrasound irradiation. The structure of a synthesized chalcone is affirmed on the basis of FT-IT, 1H NMR and 13C NMR. The geometry of a CPMPP is optimized by using the density functional theory method at the B3LYP/6-31G(d,p) basis set. The optimized geometrical parameters like bond length and bond angles have been computed. The absorption energies, oscillator strength, and electronic transitions have been derived at the TD-DFT method at the B3LYP/6-31G(d,p) level of theory for B3LYP/6-31G(d p) optimized geometries. The effect of polarity on the absorption energies is discussed by computing UV-visible results in dichloromethane (DCM). Since theoretically obtained wavenumbers are typically higher than experimental wavenumbers, computed wavenumbers were scaled with a scaling factor, and vibrational assignments were made by comparing experimental wavenumbers to scaled theoretical wavenumbers. Quantum chemical parameters have been determined and examined. Molecular electrostatic potential (MEP) surface plot analysis has been carried out at the same level of theory. Mulliken atomic charge study is also discussed in the present study.

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Section: Introductionmentioning

confidence: 99%

Ultrasound Assisted Synthesis, Molecular Structure,UV-Visible Assignments, MEP and Mulliken Charges Study of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl) prop-2-en-1-one: Experimental and DFT Correlational

Shinde

2021

Mat. Sci. Res. India

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Synthesis, Spectroscopic Study of new Substituted heterocyclic compounds derived from Molononitrile and Cytotoxic agents against MCF-7 Human Cancer Cells

Mohsein

Jasim

2023

RJPT

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In the present work , 4-((dicyanomethyl)diazenyl)-N-(5-methylisoxazol-3-yl)benzene sulfonamide E and 2,2'-(1E,1E')-(sulfonylbis(4,1-phenylene))bis(diazene-2,1-diyl) dimalononitrile C were synthesized from the reaction of Sulfamethaxazole and Dapsone with Malononitrile and condensed with 2,4dinitophenyl hydrazine derivatives to produce 3,5diaminopyrazole derivatives E1 and C1.condensation with hydroxyl amine hydrochloride produce isoxazole derivative E2,C2 .Treatment of E and C with urea and thiourea yielded the pyrimidine derivatives E3-E4,C3-C4 and treatment with secondary amine afforded piperazine derivatives E5,C5. While its condensation with thiosemicarbazide yielded the derivatives E6, C6. The structure of the newly synthesized compound were established on the basis of physical data and spectral methods such as IR, 1H-NMR ,13C-NMR and Mass spectra. Cytotoic evaluation of four compounds, against MCF-7 (human breast adeno carcinoma) cell lines.

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The Spectral Study and Biological Activity for Azo-Shiff Bases Derivatives containing Pyrimidine Ring

Aldujaili

Talib²,

Alhasan³

2023

RJPT

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The importance of Schiff's bases is that they are used as anti-bacterial, tuberculosis, cancer and tumors, as well as their ability to capture metal ions. Schiff's bases play an important role in analytical and industrial chemistry as they are used to resist the corrosion of metals. Photolysis is not considered a degradation pathway for azo dyes. In order to extend the life of products dyed with azo dyes, it is necessary to ensure stability against microbial attack, and tests have shown that azo dyes degrade significantly in short-term tests under aerobic conditions. However, under anaerobic conditions, color change can be observed as a result of biodegradation .A general method for the synthesis of new Azo compound has been employed. Diazotization reaction between 2-amino pyrimidine and 2-amino-4-nitro phenol was used to produce Azo compound F1 [2-amino-4-nitro-6-(pyrimidin-2-yldiazenyl)phenol] then prepare two Azo-Shiff base derivatives by Aldol-condensation reaction of (F1) with p-N,N-dimethyl amino Benzaldehyde and Isatin to give (F2,F3).The research included biological screening as anti-bacterial for (F,F2,F3) and as anti-cancer for (F3) by using cell line type Hep G2. FT-IR,1H-NMR, 13C-NMR and two-dimensional(2D)HSQC spectroscopy was used to characterize these compounds.

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Computational Study on Molecular Structure, UV-Visible and Vibrational Spectra and Frontier Molecular Orbital Analysis of (E)-7-((2-Chloroquinolin-3-yl)methylene)-1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-one

Cited by 5 publications

References 62 publications

Ultrasound Assisted Synthesis, Molecular Structure,UV-Visible Assignments, MEP and Mulliken Charges Study of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl) prop-2-en-1-one: Experimental and DFT Correlational

Ultrasound Assisted Synthesis, Molecular Structure,UV-Visible Assignments, MEP and Mulliken Charges Study of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl) prop-2-en-1-one: Experimental and DFT Correlational

Synthesis, Spectroscopic Study of new Substituted heterocyclic compounds derived from Molononitrile and Cytotoxic agents against MCF-7 Human Cancer Cells

The Spectral Study and Biological Activity for Azo-Shiff Bases Derivatives containing Pyrimidine Ring

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