Structural (monomer and dimer), wavefunctional, NCI analysis in aqueous phase, electronic and excited state properties in different solvent atmosphere of 3-{(E)-[(3,4-dichlorophenyl)imino]methyl} benzene-1,2-diol

Julie, M. Maria; Prabhu, T. P.; Elamuruguporchelvi, E.; Asif, Fazılath Basha; Muthu, S.; Irfan, Ahmad

doi:10.1016/j.molliq.2021.116335

Cited by 31 publications

(3 citation statements)

References 47 publications

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“…The UV–Visible spectrum of 5BNA in gas, water, chloroform, diethyl ether, and acetonitrile has been determined using the TD-DFT technique [ 66 ] and illustrated in Fig. 15 [ 67 ]. The absorption energy, wavelength, energy band gap and Molecular orbitals contributions are tabulated in Table 8 .…”

Section: Resultsmentioning

confidence: 99%

Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid – Antiviral study (Hepatitis A, B, and C)

Mahalakshmi,

Kumaran

et al. 2023

Heliyon

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Section: Resultsmentioning

confidence: 99%

Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid – Antiviral study (Hepatitis A, B, and C)

Mahalakshmi,

Kumaran

et al. 2023

Heliyon

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“…Molecular docking is a powerful tool for investigating the behavior of small molecules in the binding site of target proteins to elucidate fundamental biochemical processes and confirm bioactivity in any chemical structure. 40 PYMOL is used to visualize protein–ligand interactions. 28 The docking study in this paper used the bacterial PDB ID 3U2D-1 and the fungus PDB ID 1KS5 .…”

Section: Resultsmentioning

confidence: 99%

Effect of Structural Variation on Spectral, NLO Properties, and Biological Activity of Pyrrole Hydrazones

et al. 2022

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This paper describes spectral, non-linear optical (NLO), and biological activity variation of pyrrole hydrazones as a result of structural variation. In order to study structure–property variation, pyrrole hydrazones ( 3A , 3B , and 3C ) were synthesized in both solid and solution phases. The grinding solvent-free method becomes rapid, easy, convenient, useful, sustainable, and eco-friendly green synthesis as compared to the classical solution phase reactions. The structure of pyrrole hydrazones has been elucidated by microanalysis and quantum chemical calculations. The intense emission at λ em 521 nm ( 3A and 3B ) and 617 nm ( 3C ) in the visible (green and orange) region with Stokes shifts at 195, 160, and 282 nm reveals that the studied compounds work as good photoluminescent materials. All compounds show strong n−π* and charge transfer (π–π*) transitions in the UV–vis region with high extinction coefficients. In the studied systems ( 3A , 3B , and 3C ), the orbital overlap between σ(NH–O) → σ*(NH–O) is found due to intra-molecular charge transfer. The first hyperpolarizabilities were found to be 48.83 × 10 –30 esu for 3B and 63.89 × 10 –30 esu for 3C, showing variation with structure. Their high values indicate more suitability for NLO application. Incorporation and/or change in position of electron-withdrawing groups increase the β 0 values of 3B and 3C compared to 3A . The β value also increases monotonically as the polarity of the solvents increases. The red shift in N–H and C=O stretching Fourier-transform infrared bonds is due to the formation of dimers. The synthesized 3A , 3B , and 3C show good antimicrobial activity and are predicted to be potential antibacterial and antifungal drugs. The 3B has more molar refractivity (122.16 esu) than 3A and 3C and correlates well with the calculated binding affinity and experimental antimicrobial data.

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“…From Fig. 7 , the absorption wavelength of MN is 321 nm, which is considerably shorter than the wavelengths of MNCS (1789 nm) and MNZS (852 nm) [ 41 ]. Because of the existence of metal chalcogen clusters, MNCS and MNZS exhibit a redshift.…”

Section: Findings and Discussionmentioning

confidence: 99%

Absorption wavelength (TD-DFT) and adsorption of metal chalcogen clusters with methyl nicotinate: Structural, electronic, IRI, SERS, pharmacological and antiviral studies (HIV and omicron)

Mahalakshmi,

Vetrivelan

et al. 2023

Heliyon

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Structural (monomer and dimer), wavefunctional, NCI analysis in aqueous phase, electronic and excited state properties in different solvent atmosphere of 3-{(E)-[(3,4-dichlorophenyl)imino]methyl} benzene-1,2-diol

Cited by 31 publications

References 47 publications

Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid – Antiviral study (Hepatitis A, B, and C)

Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid – Antiviral study (Hepatitis A, B, and C)

Effect of Structural Variation on Spectral, NLO Properties, and Biological Activity of Pyrrole Hydrazones

Absorption wavelength (TD-DFT) and adsorption of metal chalcogen clusters with methyl nicotinate: Structural, electronic, IRI, SERS, pharmacological and antiviral studies (HIV and omicron)

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