scholarly journals Spectroscopic, Thermal, Microbiological, and Antioxidant Study of Alkali Metal 2-Hydroxyphenylacetates

Materials ◽  
2021 ◽  
Vol 14 (24) ◽  
pp. 7824
Author(s):  
Mariola Samsonowicz ◽  
Ewelina Gołębiewska ◽  
Elżbieta Wołejko ◽  
Urszula Wydro ◽  
Grzegorz Świderski ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Alkali Metal ◽  
Quantum Chemical ◽  
Biological Properties ◽  
Alkali Metal Ions ◽  
Sodium Potassium ◽  
1H And 13C Nmr ◽  
E Coli ◽  
Hydroxyphenylacetic Acid ◽  
Ft Ir

The structural, spectral, thermal, and biological properties of hydroxyphenylacetic acid and lithium, sodium, potassium, rubidium, and cesium 2-hydroxyphenylacetates were analyzed by means of infrared spectroscopy FT-IR, electronic absorption spectroscopy UV-VIS, nuclear magnetic resonance 1H and 13C NMR, thermogravimetric analysis (TG/DSC), and quantum-chemical calculations at B3LYP/6-311++G** level. Moreover, the antioxidant (ABTS, FRAP, and CUPRAC assays), antibacterial (against E. coli, K. aerogenes, P. fluorescens, and B. subtilis) and antifungal (against C. albicans) properties of studied compounds were measured. The effect of alkali metal ions on the structure, thermal, and biological properties of 2-hydroxyphenylacetates was discussed.

Synthesis and DFT Studies of Pyrimidin-1(2H)-ylaminofumarate Derivatives

2020 ◽  
Vol 42 (5) ◽  
pp. 746-746
Author(s):  
Murat Saracoglu Murat Saracoglu ◽  
Zulbiye Kokbudak Zulbiye Kokbudak ◽  
M Izzettin Yilmazer and Fatma Kandemirli M Izzettin Yilmazer and Fatma Kandemirli
Keyword(s):  
Quantum Chemical ◽  
Energy Gap ◽  
Basis Set ◽  
Chemical Hardness ◽  
Pyrimidine Derivatives ◽  
1H And 13C Nmr ◽  
Solvent Phase ◽  
B3lyp Method ◽  
Ft Ir ◽  
New Compounds

Pyrimidine derivatives have biological and pharmacological properties. Therefore, in this study we focused on the synthesis various Pyrimidine derivatives to make noteworthy contributions this class of heterocyclic compounds. In the present study, the new compounds (4-6) were obtained by the reactions of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H)-one (1), 1-amino-5-(4-methylbenzoyl)-4-(4-methylphenyl)pyrimidin-2(1H)-one (2) and 1-amino-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrimidin-2(1H)-one (3) with dimethyl acetylenedicarboxylate. The structures of these compounds were proved by elemental analysis, FT-IR, 1H and 13C-NMR spectra. In addition to, quantum chemical calculations were made to find molecular properties of the pyrimidin-1(2H)-ylaminofumarate derivatives (4-6) by using DFT/B3LYP method with 6-311++G(2d,2p) basis set. Quantum chemical features such as EHOMO, ELUMO, energy gap, ionization potential, chemical hardness, chemical softness, electronegativity etc. values for gas and solvent phase of neutral molecules were calculated and discussed.

scholarly journals The effect of alkali metal ions on the electronic structure ofp-anisic acid1

2010 ◽  
Vol 24 (5) ◽  
pp. 449-459 ◽  
Author(s):  
M. Kalinowska ◽  
R. Świsłocka ◽  
E. Regulska ◽  
W. Lewandowski
Keyword(s):  
Metal Ions ◽  
Nmr Spectra ◽  
Alkali Metal Ions ◽  
Electronic Charge ◽  
Sodium Potassium ◽  
Electronic Charge Distribution ◽  
Anisic Acid ◽  
Ft Ir ◽  
C Nmr ◽  
Ft Raman

FT-IR (in solid state and solution), FT-Raman, UV and1H,13C NMR spectra of p-methoxybenzoic (p-anisic) acid and lithium, sodium, potassium, rubidium and caesiump-methoxybenzoates (p-anisates) were registered, assigned and analyzed. The structures of anisic acid and Li, Na and Kp-anisates were optimised at the B3LYP/6-311++G** level. The IR spectra and NPA, ChelpG and MK atomic charges were calculated. The effect of metal ions on the electronic charge distribution in ligand was discussed.

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