Molecular structure, spectral (FT-IR, FT-Raman, Uv-Vis, and fluorescent) properties and quantum chemical analyses of azomethine derivative of 4-aminoantipyrine

Alam, Mohammad Sayed; Lee, Dong‐Ung

doi:10.1016/j.molstruc.2020.129512

Cited by 19 publications

(6 citation statements)

References 57 publications

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“…It is obvious the potential energy trivially varies and no considerable distortion is observed for the nano-cages; this emphasizes the stability of Be 12 O 12 and Mg 12 O 12 . In addition, the optimized geometries of discussed nano-cages were verified as true minima on the potential energy surfaces by the absence of imaginary frequencies [ 68 , 69 , 70 , 71 ].…”

Section: Resultsmentioning

confidence: 99%

“…Figure 11 b shows ΔG for the examined complexes. Spontaneous and non-spontaneous reactions are characterized by negative and positive ΔG values, respectively, while low negative ΔG values indicate the capability to reverse the reaction [ 46 , 66 , 67 , 68 ]. For the H 2 S/Be 12 O 12 complex in the temperature range, ΔG values are positive, which indicates a non-spontaneous reaction, while for the SO 2 /Be 12 O 12 complex, the reaction is spontaneous at low temperatures, and beyond T = 400 K, the reaction turns into a non-spontaneous reaction.…”

Section: Resultsmentioning

confidence: 99%

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Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach

et al. 2022

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Theoretical calculations based on the Density Functional Theory (DFT) have been performed to investigate the interaction of H2S as well SO2 gaseous molecules at the surfaces of Be12O12 and Mg12O12 nano-cages. The results show that a Mg12O12 nano-cage is a better sorbent than a Be12O12 nano-cage for the considered gases. Moreover, the ability of SO2 gas to be adsorbed is higher than that of H2S gas. The HOMO–LUMO gap (Eg) of Be12O12 nano-cage is more sensitive to SO2 than H2S adsorption, while the Eg value of Mg12O12 nano-cage reveals higher sensitivity to H2S than SO2 adsorption. The molecular dynamic calculations show that the H2S molecule cannot be retained at the surface of a Be12O12 nano-cage within 300–700 K and cannot be retained on a Mg12O12 nano-cage at 700 K, while the SO2 molecule can be retained at the surfaces of Be12O12 and Mg12O12 nano-cages up to 700 K. Moreover, the thermodynamic calculations indicate that the reactions between H2S as well SO2 with Be12O12 and Mg12O12 nano-cages are exothermic. Our results suggest that we can use Be12O12 and Mg12O12 nano-cages as sorbents as well as sensors for H2S and SO2 gases.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach

et al. 2022

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“…Therefore, the Be 12 O 12 and MBe 12 O 12 nano-cages have stable structures. Additionally, in Figure S2, in the Supplementary Materials , the disappearance of the imaginary frequencies for all investigated nano-cages declares that the optimized nano-cages are true minima on the potential energy surfaces [ 66 , 67 , 68 , 69 ]. This is in agreement with our previous work on the Be 12 O 12 nano-cage [ 29 ].…”

Section: Resultsmentioning

confidence: 99%

M-Encapsulated Be12O12 Nano-Cage (M = K, Mn, or Cu) for CH2O Sensing Applications: A Theoretical Study

Al-Nadary,

Eid,

Badran

et al. 2023

Nanomaterials

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DFT and TD-DFT studies of B3LYP/6–31 g(d,p) with the D2 version of Grimme’s dispersion are used to examine the adsorption of a CH2O molecule on Be12O12 and MBe12O12 nano-cages (M = K, Mn, or Cu atom). The energy gap for Be12O12 was 8.210 eV, while the M encapsulation decreased its value to 0.685–1.568 eV, whereas the adsorption of the CH2O gas decreased the Eg values for Be12O12 and CuBe12O12 to 4.983 and 0.876 eV and increased its values for KBe12O12 and MnBe12O12 to 1.286 and 1.516 eV, respectively. The M encapsulation enhanced the chemical adsorption of CH2O gas with the surface of Be12O12. The UV-vis spectrum of the Be12O12 nano-cage was dramatically affected by the M encapsulation as well as the adsorption of the CH2O gas. In addition, the adsorption energies and the electrical sensitivity of the Be12O12 as well as the MBe12O12 nano-cages to CH2O gas could be manipulated with an external electric field. Our results may be fruitful for utilizing Be12O12 as well as MBe12O12 nano-cages as candidate materials for removing and sensing formaldehyde gas.

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“…Schiff bases derived from this compound are acquired in good yields by the condensation reaction in the diverse organic solvents. [53][54][55][56][57][58][59] On the other hand, it is determined in some studies that these compounds also act as AChE and BChE inhibitors. [60,61] In this study, target molecules were synthesized in two steps.…”

Section: Introductionmentioning

confidence: 99%

Anticholinesterase and antioxidant activities of novel heterocyclic Schiff base derivatives containing an aryl sulfonate moiety

Kamalı

Çakmak

Boğa

2022

J Chinese Chemical Soc

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In this research, nine novel heterocyclic Schiff base derivatives (10–18) bearing an aryl sulfonate moiety were designed, synthesized for the first time, and characterized. Then, their inhibitory effects on acetyl‐ and butyrylcholinesterase (AChE and BChE) were investigated in vitro conditions. Moreover, their antioxidant activities were examined by DPPH and ABTS methods. The results indicated that some of the tested molecules had varying enzyme inhibition and antioxidant activities. We determined that compounds 8, 9, 14, 17, and 18 indicated inhibitory effects with IC50 values ranging from 89.30 to 111.28 μM against BChE, respectively compared to standard compound galanthamine (IC50 = 125.88 μM). On the other hand, of the molecules tested, only compound 5 (IC50 = 36.64 μM) displayed inhibitory activity higher than galanthamine against AChE. In DPPH assay, compounds 15 (IC50 = 161.93 μM), 16 (IC50 = 191.76 μM) and 17 (IC50 = 107.55 μM) showed higher antioxidant activity than BHT (IC50 = 203.50 μM). On the other hand, it was determined in ABTS assay that Schiff bases 10–17 (except for compound 18) indicated higher antioxidant activity than BHT.

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Molecular structure, spectral (FT-IR, FT-Raman, Uv-Vis, and fluorescent) properties and quantum chemical analyses of azomethine derivative of 4-aminoantipyrine

Cited by 19 publications

References 57 publications

Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach

Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach

M-Encapsulated Be12O12 Nano-Cage (M = K, Mn, or Cu) for CH2O Sensing Applications: A Theoretical Study

Anticholinesterase and antioxidant activities of novel heterocyclic Schiff base derivatives containing an aryl sulfonate moiety

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