Synthesis, structure elucidation, spectroscopic analysis, thermal and NLO properties of A new piperidine derivative – (4-Methylphenyl) (4-methylpiperidin-1-yl) methanone

Priya, M. Krishna; Revathi, B.; Renuka, V.; Asirvatham, P. Samuel

doi:10.1016/j.optlastec.2018.10.033

Cited by 19 publications

(6 citation statements)

References 26 publications

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“…7 The experimental (upper) and calculated (lower) IR spectra of P1 compound. The experimental spectra are taken from Reference [23] and reproduced with permission, Copyright Elsevier 2019. …”

Section: Resultsmentioning

confidence: 99%

“…The parent P1 single crystal structure was occupied from the work of Priya et al [23] and the 8 new derivatives by adding different functional groups such as NH 2, N(CH 3 ) 2 , SH, OH, COOH, NO 2 , C 6 H 5 - p -NO were prepared using GaussView 6.0 program. The designed ligands were optimized at the M06/6-311G (d,p) level of theory and converted into .pdb format using Open Babel software [31] .…”

Section: Computational Methodologymentioning

confidence: 99%

“…For the current study, we choose (4-Methyl-phenyl)-(4-methyl-piperidine-1-yl)-methanone (MPMPM) to discover the potential of MPMPM and its novel derivatives as proficient inhibitor for SARS-CoV-2. MPMPM was synthesized by Priya [23] and its novel derivatives are designed in the current study by considering a balance to get good drug-likeness and inhibition efficiency.…”

Section: Introductionmentioning

confidence: 99%

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Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

Rafique

Muhammad

Iqbal

et al. 2023

Journal of Molecular Liquids

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Section: Resultsmentioning

confidence: 99%

Section: Computational Methodologymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

Rafique

Muhammad

Iqbal

et al. 2023

Journal of Molecular Liquids

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“…2). [19,20]. Mechanical properties of the synthesized compound were studied via the Vickers hardness test at room temperature.…”

Section: Synthesis Of the Compound (2e)-3-(4-hydroxy-3-ethoxyphenyl)-1-(4-hydroxyphenyl) Prop-2-en-1-one (Hehp)mentioning

confidence: 99%

Investigation on Chemical, Physical and Biological Assets of a Pioneering biomolecule: (2e)-3-(4-Hydroxy-3-Ethoxyphenyl)-1-(4-Hydroxyphenyl) Prop-2-En-1-One

Vasanthi

Jonathan

Sathya

et al. 2020

CSIJ

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A chalcone derivative, (2E)-3-(4-hydroxy-3-ethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (HEHP), C17 H16 O4, has been synthesized from the mixture of 4-hydroxyacetophenone (0.05mol) and 4-hydroxy-3-ethoxybenzaldehyde (0.05mol) and by following Claisen-Schmidt reaction mechanism. Three-dimensional molecular structure, orthorhombic crystal system, and Pbca space group for the title compound were elucidated via single crystal XRD spectral study. The appearance of the vibration and absorptions for functional groups were identified using the FT-IR spectrum. 1H and 13CNMR spectra were recorded to recognize the number of unique protons and carbon environments and the best estimation of functionality based on shielding/ deshielding effects. The UV-Visible spectral study gives assistance to appreciate the absorbance and transmittance capabilities of the title molecule while Photoluminescence (PL) spectrum of the compound indicates the blue light emission in the visible region. Information regarding the endothermic and exothermic processes correlated with the sample was obtained from TG/DTA thermal analysis and the material was found to be stable up to 216°C. Mechanical properties such as the Hardness (HV), Meyer's index (n), Newtonian resistance pressure (W), load independent constant (b) and elastic stiffness constant (Cij) were calculated by performing a Vickers hardness test on the compound and they demonstrate excellent mechanical power. The as-synthesized molecule has been screened for its antibacterial, antifungal, and antioxidant activities and observed to exhibit promising activity against various microorganisms

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“…Piperidine derivatives of layered structures with solid hydrogen bonds or CHLO interactions between the layers attracted attention concerning the applications such as antimicrobial activities [30], anti-cancer activity [31,32], anticonvulsants [33], CO 2 absorption [34], photosensitizers [35] and second harmonic generation [36] etc. Piperidine is one of the hydrogenation derivatives of pyridine, which has one nitrogen atom in the ring.…”

Section: Introductionmentioning

confidence: 99%

Computation and experimental results on spectroscopic and physicochemical properties of efficient piperidine driven passive optical limiting material

Prathebha¹,

Raju²,

Hegde³

et al. 2022

Phys. Scr.

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The computation and experimental results on structural, mechanical, thermal, linear, and third order nonlinear optical properties of an organic material 4-methyl-N-((1-(4-methylbenzoyl)piperidin-4-yl)methyl)-benzamide (1) for an efficient optical limiting application with easy preparation and decent performance are presented. Its response to single-crystal X-ray diffraction allowed to investigate the molecular structure of 1, which is optimized using computational density functional theory at the B3LYP/6-311G** level. Calculated frontier molecular orbitals and Mulliken charge are served to realize the intramolecular charge transfer in 1 and its electronegative nature responsible for optical nonlinearity. Hirshfeld analysis investigated the structural property and the magnitude of interatomic and molecular interactions to help understand structure-property relation. The FTIR and NMR spectroscopic study further confirmed the formation of 1 and the vibrational states of its functional group. The title crystal showed acceptable thermal (stable up to 130 ○C and mechanical (stable up to 50 grams of applied load) stability, which is optimal for laser device applications. With an optical bandgap of 4.32 eV, the title material possesses much less linear optical absorption across the visible region of the electromagnetic spectrum. The nonlinear optical absorption (β), nonlinear refractive index (n2) and third-order nonlinear optical susceptibility (χ(3)) values are measured as (0.0139±0.001)×10-4 cmW-1, (1.49±0.05)×10-10 cm2W-1 and (4.2±0.3)×10-8 esu respectively shows that the title molecule is third-order nonlinear optical active. The onset optical limiting threshold value is determined as (7.092±0.01)×103 Wcm-2 for 532 nm, continuous-wave laser irradiation indicating that the title material is a good candidate for the optical limiting application.

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Synthesis, structure elucidation, spectroscopic analysis, thermal and NLO properties of A new piperidine derivative – (4-Methylphenyl) (4-methylpiperidin-1-yl) methanone

Cited by 19 publications

References 26 publications

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

Investigation on Chemical, Physical and Biological Assets of a Pioneering biomolecule: (2e)-3-(4-Hydroxy-3-Ethoxyphenyl)-1-(4-Hydroxyphenyl) Prop-2-En-1-One

Computation and experimental results on spectroscopic and physicochemical properties of efficient piperidine driven passive optical limiting material

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