Synthesis, electronic structure investigation of 3-pentyl-2,6-di(furan-2-yl)piperidin-4-one by FT-IR, FT-Raman and UV–Visible spectral studies and ab initio/DFT calculations

Doss, Mohan; Savithiri, S.; Rajarajan, G.; Thanikachalam, Venugopal; Anbuselvan, Chinnadurai

doi:10.1016/j.saa.2015.07.024

Cited by 17 publications

(4 citation statements)

References 42 publications

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“…The chemical hardness, nucleophilicity index, electrophilicity index, net electrophilicity, optical softness, chemical potential, and various quantum chemical parameters have been calculated using the HOMO and LUMO values. DFT is an excellent alternative method for predicting NLO property of the new material [ 30 ]. Dipole moment, polarizability, anisotropy of polarizability, first-order hyper polarizability, and vector component of the target molecule also calculated by the density functional theory computations.…”

Section: Methodsmentioning

confidence: 99%

Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one

Sasitha¹,

John

2021

Heliyon

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In the present investigation, a totally of 673 newly designed 2,6-diphenyl piperidin-4-one derivatives are docked with 2B7N protein of Helicobacter pylori which causes peptic ulcer disease. The docking studies revealed that 2,6bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one (BDPO) is identified as the most promising new compound with active nature against 2B7N with a binding affinity value of-8.0 Kcal/mol. The molecular structure of BDPO has been analyzed by DFT based theoretical calculations at the B3LYP/6-311þþG(d,p) level of theory using the Gaussian 16W program package. The molecular electrostatic potential, Frontier molecular energy gap, and Mulliken population analysis have been used to understand the reactive site of the molecule. The stability and hyper-conjugative interactions were studied by natural bond orbital analysis (NBO) based on a second-order perturbation approach. The thermodynamic properties like thermal energy, specific heat capacity, and entropy at different temperatures were also calculated. The calculated first-order hyper polarizability results show that the title compound is 25.3 times greater than that of standard reference material, urea. So the title molecule is a good non-linear material. Also, this molecule has Van der Waals attraction and steric effect. It undergoes local excitation for the first five excitations.

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Section: Methodsmentioning

confidence: 99%

Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one

Sasitha¹,

John

2021

Heliyon

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“…The carbonyl group (C=O) stretching is most important in the vibration spectrum because of its strong intensity absorption [46] . In this case, the carbonyl C=O stretching appeared at1710 cm −1 (FT‐IR) and 1706 cm −1 (FT‐Raman).…”

Section: Nmr Spectral Assignment Of Compound 4 Amentioning

confidence: 99%

Synthesis, Spectroscopic, Computational, Biological and Molecular docking studies on 3‐allyl 2,6‐diaryl piperidin‐4‐ones

Manjula

Venkateswaramoorthi²,

Dharmaraja³

et al. 2022

ChemistrySelect

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A series of 3‐allyl‐2,6‐diarylpiperidin‐4‐one derivatives were designed and synthesized as antimicrobial agents with good yields. The target compounds were characterized by Mass, NMR, FT‐IR and FT‐Raman spectral techniques. The optimization had been performed on the title compound using the B3LYP method with 6‐311++G(d,p) basis set. The optimized bond parameter of the title molecule was calculated by DFT method. To study the intramolecular charge transfer within the molecule, the Lewis (bonding) and Non‐Lewis (anti‐bonding) structural calculation was performed. The Non‐linear optical behaviour of the title compound was measured using first order hyperpolarizability calculation. Mulliken atomic charges and thermodynamic properties were also calculated and analyzed. In vitro antibacterial and antifungal screening for all the synthesized 3‐allyl 2,6‐diaryl piperidin‐4‐ones was evaluated for two Gram‐positive bacteria (Staphylococcus aurous, Enterococcus faecalis), three Gram‐negative bacteria Pseudomonas aeruginosa, Escherichia coliand K. pneumonia) and five fungi (Candida albicans, Aspergillus niger, Aspergillus flavus, Rhizopus sp and Mucor sp). All the compounds showed good antibacterial and antifungal activities. Molecular docking study is to demonstrate that piperidine derivatives bind to Ribonucleotide reductases (RNRs) enzymes and to evaluate whether these molecules can be used as potential drugs.

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“…HF and DFT methods are the common used methods in many reported references [25,26]. Among DFT calculation, Becke's three parameter hybrids functional combined with the Lee-Yang-Parr correlation functional [B3LYP] is the best predicting results for vibrational wave numbers for moderately lager molecule [27,28]. Moreover, it is known that the DFT [B3LYP] method adequately takes into account electron correlation contributions, which are especially in systems containing extensive electron conjugation and/or electron lone pairs [29].…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Corrosion Inhibition Application of some New Schiff Bases Based on 1,3-diaminopropane

Moustafa

Ali

El‐Etre

et al. 2019

Benha Journal of Applied Sciences

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Synthesis and characterization of a new Schiff base ligand expected to have ligating and corrosion inhibition properties are performed. The organic ligand was synthesized from the condensation of p -Chlorobenzaldehyde and 1,3-diaminopropane in ethanol [2:1 molar ratio respectively} and its chemical structure was investigated by different physical and spectroscopic techniques [elemental analysis, FTIR, electronic absorption spectra and 1 H NMR spectra]. A group of measurements involving DMOL 3 program in materials studio package which is shaped for the recognized of wide scale Density Function Theory [DFT] were applied. The molecular modeling and total density using DFT method for the compound were determined and given. The newly prepared Schiff base was tested as acorrosion inhibitor for carbon steel in HCl solution.

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Synthesis, electronic structure investigation of 3-pentyl-2,6-di(furan-2-yl)piperidin-4-one by FT-IR, FT-Raman and UV–Visible spectral studies and ab initio/DFT calculations

Cited by 17 publications

References 42 publications

Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one

Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one

Synthesis, Spectroscopic, Computational, Biological and Molecular docking studies on 3‐allyl 2,6‐diaryl piperidin‐4‐ones

Synthesis and Corrosion Inhibition Application of some New Schiff Bases Based on 1,3-diaminopropane

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