Structural (monomer and dimer), spectroscopic (FT-IR, FT-Raman, UV–Vis and NMR) and solvent effect (polar and nonpolar) studies of 2‑methoxy-4-vinyl phenol

Rajkumar, P.; Selvaraj, S.; Anthoniammal, P.; Ram Kumar, A.; Kasthuri, K.; Kumaresan, S.

doi:10.1016/j.chphi.2023.100257

Cited by 36 publications

(3 citation statements)

References 38 publications

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“…C–H stretching modes are anticipated in the range of 3000–3100 cm –1 , as this range is the defining region for the detection of C–H vibrations. 30 , 31 From this study, CH vibrations are anticipated to be at 2999, 2998, 2994, 2981, 2972, 2953, 2951, and 2936 cm –1 , with their matching experimental peaks in the FT-IR spectrum at 3326 and 2967 cm –1 . The typical ranges for the in-plane and out-of-plane deformation modes are 1450 to 1000 cm –1 and 1000 to 750 cm –1 .…”

Section: Resultsmentioning

confidence: 76%

“…The cells were cultured in 96-well plates and maintained for 24 h with a complete medium. Then, the cells were treated with lemonol (5,10,20,30,40,80,100,200,300,400, and 500 μM) and incubated for 24 and 48 h in a CO 2 incubator along with blank and control. After the incubation, the medium was withdrawn, and each well plate received 10 μL of MTT stock solution and was then incubated with the cells for 4 h. After that, the MTT solution was discarded and 100 μL of DMSO was added to each well and read at 570 nm.…”

Section: Computational Detailsmentioning

confidence: 99%

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Spectroscopic, Biological, and Topological Insights on Lemonol as a Potential Anticancer Agent

et al. 2023

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A monoterpene alcohol known as lemonol was investigated experimentally as well as theoretically in order to gain insights into its geometrical structure, vibrational frequencies, solvent effects on electronic properties, molecular electrostatic potential, Mulliken atomic charge distribution, natural bond orbital, and Nonlinear Optical properties. The frontier molecular orbital energy gap values of 5.9084 eV (gas), 5.9261 eV (ethanol), 5.9185 eV (chloroform), 5.9253 eV (acetone), and 5.9176 eV (diethyl ether) were predicted, and it shows the kinetic stability and chemical reactivity of lemonol. Topological studies were conducted using Multiwfn software to understand the binding sites and weak interactions in lemonol. The antiproliferative effect of lemonol against the breast cancer cell line Michigan Cancer Foundation (MCF-7) was determined by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay, while nuclear damage, condensation, and reactive oxygen species generation were identified using acridine orange/ethidium bromide, propidium iodide, and dichlorodihydrofluorescein diacetate staining. The theoretical and experimental findings are highly correlated, confirming the structure, and the results of in vitro studies suggest that lemonol acts as a potent inhibitor against the human breast cancer cell line MCF-7, highlighting its strong antiproliferative activity.

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Section: Resultsmentioning

confidence: 76%

Section: Computational Detailsmentioning

confidence: 99%

Spectroscopic, Biological, and Topological Insights on Lemonol as a Potential Anticancer Agent

et al. 2023

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“…The peaks observed at 1746 cm −1 and 1084 cm −1 are respectively attributed to the stretching of C=O in the carbonyl ester and the bending vibrations of the ether bond [ 49 ]. While the peaks at 920, 1380, and 1359 cm −1 are ascribed to symmetrical and asymmetrical vibrations of CH bonds in the CH 3 of PLA [ 50 ], the peaks of the C-O stretching bond are centered at 1042 cm −1 , 1082, and 1128 cm −1 [ 51 ], and the peaks at 957 cm −1 , and 870 cm —1 have been ascribed to the amorphous and crystalline PLA phases, respectively [ 8 ], attributed to the characteristic vibrations of the helical backbone with CH 3 rocking modes [ 52 ]. The band related to the PLA amorphous regions (957 cm −1 ) appeared in both PLA-based films and foams.…”

Section: Resultsmentioning

confidence: 99%

Foaming of 3D-Printed PLA/CaCO3 Composites by Supercritical CO2 Process for Sustainable Food Contact Materials

Faba,

Agüero,

Arrieta

et al. 2024

Polymers

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In the last decade, among the emerging technologies in the area of bioplastics, additive manufacturing (AM), commonly referred to as 3D printing, stands out. This technology has gained great interest in the development of new products, mainly due to its capability to easily produce customized and low-cost plastic products. This work aims to evaluate the effect of supercritical foaming of 3D-printed parts based on a commercial PLA matrix loaded with calcium carbonate, for single-use sustainable food contact materials. 3D-printed PLA/CaCO3 parts were obtained by 3D printing with a 20% and 80% infill, and two infill patterns, rectilinear and triangular, were set for each of the infill percentages selected. Supercritical fluid foaming of PLA/CaCO3 composite printed parts was performed using a pressure of 25 MPa, a temperature of 130 °C for 23 min, with a fast depressurization rate (1 s). Closed-cell foams were achieved and the presence of CaCO3 did not influence the surface of the foams or the cell walls, and no agglomerations were observed. Foam samples with 80% infill showed subtle temperature fluctuations, and thermogravimetric analysis showed that samples were thermally stable up to ~300 °C, while the maximum degradation temperature was around 365 °C. Finally, tensile test analysis showed that for lower infill contents, the foams showed lower mechanical performance, while the 80% infill and triangular pattern produced foams with good mechanical performance. These results emphasize the interest in using the supercritical CO2 process to easily produce foams from 3D-printed parts. These materials represent a sustainable alternative for replacing non-biodegradable materials such as Expanded Polystyrene, and they are a promising option for use in many industrial applications, such as contact materials.

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Analysis of the nonlinear optical properties, vibrational spectra, DFT method and photovoltaic performance of cyanidin-3-rutinoside chloride

Sarıkaya,

Ekincioğlu,

Bahçeli

et al. 2024

Opt Quant Electron

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This study aims to identify a cyanidin-3-rutinoside chloride that exhibits both photovoltaic performance and nonlinear optical properties, which may be utilized in the field of optoelectronics. Prior to investigating these properties, the stable structure must be determined. For this purpose, its conformational analysis is performed by the Molecular Force Field method with the spartan program. The exact nature of the stable configuration has been ascertained by empirical evidence. The energy of the stable configuration is -1654184.76 kcal/mol, and its dipole moment is 9.94 Debye. Cyanidin-3-rutinoside chloride has been investigated using experimental FT-IR and Raman spectroscopies. Meanwhile, the DFT method at the B3LYP/6-311 + + G(d, p) level was employed in order to study the simulated FT-IR and Raman spectra, the HOMO-LUMO analysis, the molecular electrostatic potentials (MEP), and the non-linear optical (NLO) characteristics of the title molecule. The HOMO and LUMO energies are − 6.45 and − 3.64 electron volts (eV), respectively, with a gap value of 2.81 eV. Additionally, the title compound’s open-circuit voltage, the transition density matrix light-harvesting efficiency, driving force, and binding energy were calculated with by taking photovoltaic cell properties into account. Furthermore, investigations of hole reorganization energy, electron reorganization energy, and total reorganization energy were carried out at the B3LYP/6-31G(d, p) level for the cyanidin-3-rutinoside chloride of interest. In addition, density of state calculations and NBO were made at the B3LYP/6-31G(d, p) level. We calculated the following values for LHE, $$\:{V}_{oc}$$, $$\:{{\Delta\:}\text{G}}_{\text{i}\text{n}\text{j}\text{e}\text{c}\text{t}}$$, $$\:{E}_{b}$$, $$\:{\lambda\:}_{h}$$, $$\:{\lambda\:}_{e}$$ and $$\:{\lambda\:}_{total}$$ : 0.06, 2.45 eV, 0.20 eV, 0.56 eV, 0.50 eV, 0.57 eV and 1.06 eV, respectively.

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Structural (monomer and dimer), spectroscopic (FT-IR, FT-Raman, UV–Vis and NMR) and solvent effect (polar and nonpolar) studies of 2‑methoxy-4-vinyl phenol

Cited by 36 publications

References 38 publications

Spectroscopic, Biological, and Topological Insights on Lemonol as a Potential Anticancer Agent

Spectroscopic, Biological, and Topological Insights on Lemonol as a Potential Anticancer Agent

Foaming of 3D-Printed PLA/CaCO3 Composites by Supercritical CO2 Process for Sustainable Food Contact Materials

Analysis of the nonlinear optical properties, vibrational spectra, DFT method and photovoltaic performance of cyanidin-3-rutinoside chloride

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