Solvatochromic Absorbance and Fluorescence Probe Behavior within Ionic Liquid + γ-Butyrolactone Mixture

Islam, Rabiul; Shakya, Sonam; Selim, Abdul; Alam, Md. Sayem; Ali, Maroof

doi:10.1021/acs.jced.9b00576

Cited by 26 publications

(11 citation statements)

References 80 publications

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“…84 It has variety of applications such as in the enhancement of the capacity and conductivity of lithium ion batteries, and in the synthesis of solvents such as N-methyl-2pyrrolidone (NMP). 85 Hong et al reported the first successful polymerizations of γbutyrolactone under ambient pressure using a lanthanum catalyst (entry 7), which yielded cyclic and linear polymers depending on the [monomer]:[catalyst]:[co-initiator] ratios. Subzero temperatures (around −40 °C) reduced the entropic penalty of the reaction and different lanthanide metals were tested.…”

Section: ■ Scope Of Reviewmentioning

confidence: 99%

“…γ-Butyrolactone is a known petrochemical product and promising biomaterial which can be produced from succinic acid . It has variety of applications such as in the enhancement of the capacity and conductivity of lithium ion batteries, and in the synthesis of solvents such as N -methyl-2-pyrrolidone (NMP) …”

Section: General Synthetic Approaches: Ring Closure and Ring Expansionmentioning

confidence: 99%

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Synthesis, Properties, and Applications of Bio-Based Cyclic Aliphatic Polyesters

et al. 2021

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Cyclic polymers have long been reported in the literature, but their development has often been stunted by synthetic difficulties such as the presence of linear contaminants. Research into the synthesis of these polymers has made great progress in the past decade, and this review covers the synthesis, properties, and applications of cyclic polymers, with an emphasis on bio-based aliphatic polyesters. Synthetic routes to cyclic polymers synthesized from bioderived monomers, alongside mechanistic descriptions for both ring closure and ring expansion polymerization approaches, are reviewed. The review also highlights some of the unique physical properties of cyclic polymers together with potential applications. The findings illustrate the substantial recent developments made in the syntheses of cyclic polymers, as well as the progress which can be made in the commercialization of bio-based polymers through the versatility this topology provides.

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Section: ■ Scope Of Reviewmentioning

confidence: 99%

Section: General Synthetic Approaches: Ring Closure and Ring Expansionmentioning

confidence: 99%

Synthesis, Properties, and Applications of Bio-Based Cyclic Aliphatic Polyesters

et al. 2021

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“…6 , 7 and 8 . The computed IR spectrum in animated modes was found to be compatible with few significant experimental vibrational signals in the FTIR spectra of the compounds [ 51 ]. The slight difference between theoretical and experimental frequencies is due to theoretical values being acquired in gas phase and experimental values being obtained in solid phase and also due to neglecting the incompleteness and anharmonicity of the basis set.…”

Section: Resultsmentioning

confidence: 84%

“…The 1 H-NMR spectra for all the compounds were also obtained through GIAO calculation, as shown in Figs. 10 , 11 and 12 [ 51 ]. Frontier molecular orbitals (FMOs) are significant factors for explaining chemical behavior; hence, they were also computed theoretically.…”

Section: Resultsmentioning

confidence: 99%

One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors

et al. 2022

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Pyrazoline and its derivatives have numerous prominent pharmacological effects. Focusing on its anti-viral property, we have designed and synthesized three novel pyrazoline derivatives ( A1–A3 ) through one-pot three components and characterized them using different spectroscopic techniques (FT-IR, 1 H NMR, 13 C NMR, and UV). These compounds were evaluated against SARS-CoV-2 main protease utilizing in-silico molecular docking studies. The docking results displayed good inhibitory activity of the synthesized compounds. Among them, compound A2 was the most active against targeted protein. The drug-likeness and ADMET properties were predicted to have varied profiles but could still be developed, especially A2 . DFT/TD-DFT calculations through B3LYP/6-311G++ level of theory were applied to provide comparable theoretical data along with MEP map and electronic energy gap of HOMO → LUMO. Supplementary Information The online version contains supplementary material available at 10.1007/s11164-022-04831-5.

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“…The HOMO (−4.2308 eV) to LUMO (−1.6620 eV) energy gap (∆E) was calculated to be 2.5687 eV. The spatial arrangements of the HOMO-LUMO, associated energies, and gap are represented in Figure 19 [52][53][54]. Some molecular parameters in the gas phase, based on HOMO-LUMO and optimized geometry, are presented in Table 8.…”

Section: Mds Analysismentioning

confidence: 99%

Spectroscopic and Molecular Docking Studies of Cu(II), Ni(II), Co(II), and Mn(II) Complexes with Anticonvulsant Therapeutic Agent Gabapentin

et al. 2022

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New Cu(II), Ni(II), Co(II), and Mn(II) complexes of the gabapentin (Gpn) bidentate drug ligand were synthesized and studied using elemental analyses, melting temperatures, molar conductivity, UV–Vis, magnetic measurements, FTIR, and surface morphology (scanning (SEM) and transmission (TEM) electron microscopes).The gabapentin ligand was shown to form monobasic metal:ligand (1:1) stoichiometry complexes with the metal ions Cu(II), Ni(II), Co(II), and Mn(II). Molar conductance measurements in dimethyl-sulfoxide solvent with a concentration of 10−3 M correlated to a non-electrolytic character for all of the produced complexes. A deformed octahedral environment was proposed for all metal complexes. Through the nitrogen atom of the –NH2 group and the oxygen atom of the carboxylate group, the Gpn drug chelated as a bidentate ligand toward the Mn2+, Co2+, Ni2+, and Cu2+ metal ions. This coordination behavior was validated by spectroscopic, magnetic, and electronic spectra using the formulas of the [M(Gpn)(H2O)3(Cl)]·nH2O complexes (where n = 2–6).Transmission electron microscopy was used to examine the nanostructure of the produced gabapentin complexes. Molecular docking was utilized to investigate the comparative interaction between the Gpn drug and its four metal [Cu(II), Ni(II), Co(II), and Mn(II)] complexes as ligands using serotonin (6BQH) and dopamine (6CM4) receptors. AutoDock Vina results were further refined through molecular dynamics simulation, and molecular processes for receptor–ligand interactions were also studied. The B3LYP level of theory and LanL2DZ basis set was used for DFT (density functional theory) studies. The optimized geometries, along with the MEP map and HOMO → LUMO of the metal complexes, were studied.

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Solvatochromic Absorbance and Fluorescence Probe Behavior within Ionic Liquid + γ-Butyrolactone Mixture

Cited by 26 publications

References 80 publications

Synthesis, Properties, and Applications of Bio-Based Cyclic Aliphatic Polyesters

Synthesis, Properties, and Applications of Bio-Based Cyclic Aliphatic Polyesters

One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors

Spectroscopic and Molecular Docking Studies of Cu(II), Ni(II), Co(II), and Mn(II) Complexes with Anticonvulsant Therapeutic Agent Gabapentin

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