Synthesis, Crystal Structure, DFT and Antibacterial Activity Studies of (E)-2-Benzyl-3-(Furan-3-Yl)-6,7-Dimethoxy-4-(2-Phenyl-1h-Inden-1-Ylidene)-1,2,3,4-Tetrahydroisoquinoline

Murugavel, S.; Manikandan, N.; Lakshmanan, Dinesh Kumar; Naveen, Kanagaraj; Perumal, Paramasivan T.

doi:10.4067/s0717-97072015000300008

Cited by 21 publications

(13 citation statements)

References 25 publications

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“…The charge transfer interaction within the molecule may be related to the HOMO‐LUMO energy gap. Electronegativity (χ), chemical hardness(η), electronic chemical potential (μ) and electrophilicity index (ω) are the chemical reactivity indices and DFT was used to calculate these chemical reactivity indices . The reactivity and the stability of a molecule may be related to the chemical hardness.…”

Section: Resultsmentioning

confidence: 99%

Synergy Between DFT Calculations and Experimental Studies on the Optimized Structures and the Antibacterial Potential of Some Novel Tetra‐ and Penta Coordinated Organic‐ Inorganic Hybrid Complexes of Titanium(IV)

Sharma¹,

Kumar

Jain

et al. 2018

Applied Organom Chemis

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The generation, structure, reactivity and antibacterial potential of some tetraand penta coordinated organic-inorganic hybrid complexes of titanium(IV) were comprehensively studied experimentally and theoretically by using density functional theory (DFT). These complexes were generated by the reaction of titanium isopropoxide with sterically demanding oximes of heterocyclic βdiketones in 1:1 molar ratio in dry benzene. The chemical structures of titanium complexes were systematically modified using relatively sterically undemanding acetoxime as coligand. The reaction of the synthesized complexes TiL(OPr i ) 2 with the relatively undemanding acetoxime in 1:1 molar ratio in dry benzene afforded the complexes of the type TiLL'(OPr i ). Further reaction of the complexes TiLL'(OPr i ) with acetoxime in 1:1 molar ratio in dry benzene resulted in the formation of the complexes of the type TiL(L') 2 . Plausible structures of these newly generated organic-inorganic hybrid complexes of titanium(IV) were suggested on the basis of physico-chemical, spectral and mass studies. The optimized structures of the complexes TiLL'(OPr i ) andTiL(L') 2 were given by density functional theory (DFT/B3LYP method). DFT was used to investigate molecular orbitals, molecular electrostatic potential(MEP) and chemical reactivity of the complexes. Some of these complexs were screened against A.Flavus, P. Aeruginosa and E.Coli. These titanium(IV) complexes are potential candidates for use as antibacterial agents. The antibacterial activity of titanium(IV) complexes has been correlated with some of the principal quantum chemical descriptors.

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Section: Resultsmentioning

confidence: 99%

Synergy Between DFT Calculations and Experimental Studies on the Optimized Structures and the Antibacterial Potential of Some Novel Tetra‐ and Penta Coordinated Organic‐ Inorganic Hybrid Complexes of Titanium(IV)

Sharma¹,

Kumar

Jain

et al. 2018

Applied Organom Chemis

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“…4) was synthesized and evaluated for its antibacterial property against eight pathogenic bacterial strains. 36 The strains that were most susceptible to the action of compound 131 at 25 mg ml À1 were Staphylococcus epidermidis and Klebsiella pneumonia.…”

Section: Anti-bacterial Activitymentioning

confidence: 99%

Medicinal chemistry perspectives of 1,2,3,4-tetrahydroisoquinoline analogs – biological activities and SAR studies

et al. 2021

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“…The energy gap may be related to the charge transfer interaction with the molecule. Density functional theory was used to calculate the chemical reactivity indices such as chemical hardness (η), electronegativity (χ), electrophilicity index (ω) and electronic chemical potential (μ). Chemical hardness may be related to the reactivity and the stability of a molecule.…”

Section: Dft Calculationsmentioning

confidence: 99%

New insights into the predicament of DFT assisted optimized energy, stability and distortions of optimized topologies of some novel complexes of Zirconium (IV) and enhancement of antimicrobial potential

Sharma¹,

Kumar

et al. 2019

Applied Organom Chemis

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A comprehensive density functional theory (DFT/B3LYP method) investigation was done to study the generation, optimized topologies, bonding, reactivity, stability, distortions and enhancement of antimicrobial potential of a number of organic–inorganic hybrid complexes of zirconium (IV). Zirconium (IV) complexes having the general formulae ZrL(Cl)2 and Zr(L)2 were prepared by the reaction of zirconium tetrachloride with dipotassium salts of sterically constrained oximes of heterocyclic β‐diketones in different stoichiometric ratios in refluxing anhydrous THF. Plausible topologies of these complexes were suggested with the aid of physico‐chemical and spectral studies. The optimized topologies of the complexs of the types ZrL(Cl)2 and Zr(L)2 were given by comprehensive DFT investigation. The molecular orbitals, molecular electrostatic potential, chemical reactivity, energy optimization, stability and distortions of these newly generated complexes were studied by DFT. These complexes were screened against bacterial isolate E. Coli and fungal isolates viz. A. Niger and T. Reesei. The chemical reactivity of these complexes is corroborated by small energy gap. Few principal quantum chemical descriptors were correlated with the enhancement of antimicrobial potential of these sterically constrained complexes of zirconium (IV). The presence of ‐CH2CH3, ‐C6H5 and –C6H4Cl (p) groups in complexes of the types ZrL(Cl)2 and Zr(L)2 provides an opportunity to examine the effect on optimized energy, stability and distortions of optimized topologies.

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Synthesis, Crystal Structure, DFT and Antibacterial Activity Studies of (E)-2-Benzyl-3-(Furan-3-Yl)-6,7-Dimethoxy-4-(2-Phenyl-1h-Inden-1-Ylidene)-1,2,3,4-Tetrahydroisoquinoline

Cited by 21 publications

References 25 publications

Synergy Between DFT Calculations and Experimental Studies on the Optimized Structures and the Antibacterial Potential of Some Novel Tetra‐ and Penta Coordinated Organic‐ Inorganic Hybrid Complexes of Titanium(IV)

Synergy Between DFT Calculations and Experimental Studies on the Optimized Structures and the Antibacterial Potential of Some Novel Tetra‐ and Penta Coordinated Organic‐ Inorganic Hybrid Complexes of Titanium(IV)

Medicinal chemistry perspectives of 1,2,3,4-tetrahydroisoquinoline analogs – biological activities and SAR studies

New insights into the predicament of DFT assisted optimized energy, stability and distortions of optimized topologies of some novel complexes of Zirconium (IV) and enhancement of antimicrobial potential

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