scholarly journals Theoretical calculation of newly synthesized tetrazolopyrimidine derivatives as a potential corrosion inhibitor

2021 ◽  
pp. 67-67
Author(s):  
Erdem Ergan ◽  
Nurullah Seker ◽  
Begum Akbas ◽  
Esvet Akbas
Keyword(s):  
Density Functional Theory ◽  
Elemental Analysis ◽  
13C Nmr ◽  
Density Functional ◽  
Corrosion Inhibitors ◽  
The Other ◽  
Pyrimidine Derivatives ◽  
Functional Theory ◽  
Comprehensive Strategy ◽  
Ft Ir

In this work, we wanted to define a general and comprehensive strategy for the synthesis of tetrazolo[1,5-a]pyrimidine derivatives. For this purpose, we obtained new tetrazolo[1,5-a]pyrimidine molecules via the mercury-promoted desulfurization reaction, including hydrolysis, cyclizations, and eliminations. All of the molecules were characterized by FT-IR, 1H NMR, 13C NMR, and elemental analysis. On the other hand, the potentials of compounds as corrosion inhibitors were calculated at B3LYP / 6-31G (d, p) level via density functional theory (DFT).

scholarly journals Synthesis, characterization and theoretical studies of novel pyrimidine derivatives as potential corrosion inhibitors

2020 ◽  
Vol 85 (4) ◽  
pp. 481-492
Author(s):  
Esvet Akbas ◽  
Ela Yildiz ◽  
Ahmet Erdogan
Keyword(s):  
Benzoic Acid ◽  
Elemental Analysis ◽  
13C Nmr ◽  
Corrosion Inhibitors ◽  
Dft Method ◽  
Theoretical Studies ◽  
Inhibition Activity ◽  
Pyrimidine Derivatives ◽  
Characterization Methods ◽  
Ft Ir

In this study, five new pyrimidine derivatives were synthesized and characterized by characterization methods such as 1H-NMR, 13C-NMR, FT- -IR and elemental analysis. The corrosion inhibition activity of the synthesized compounds was examined by theoretical calculation using DFT method at the level of B3LYP/6-31G (d,p). According to the calculations, 4-(6-benzoyl-2- -benzylidene-3-oxo-7-phenyl-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidin-5-yl)- benzoic acid (6) appears to be a good inhibitor for corrosion.

scholarly journals Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles

Molecules ◽  
2021 ◽  
Vol 26 (7) ◽  
pp. 1947
Author(s):  
Delano P. Chong
Keyword(s):  
Density Functional Theory ◽  
Vapor Phase ◽  
Density Functional ◽  
Computational Study ◽  
Geometry Optimization ◽  
The Other ◽  
Functional Theory ◽  
Electron Spectra

After geometry optimization, the electron spectra of indole and four azaindoles are calculated by density functional theory. Available experimental photoemission and excitation data for indole and 7-azaindole are used to compare with the theoretical values. The results for the other azaindoles are presented as predictions to help the interpretation of experimental spectra when they become available.

scholarly journals Predicting the new carbon nanocages, fullerynes: a DFT study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Mohammad Qasemnazhand ◽  
Farhad Khoeini ◽  
Farah Marsusi
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Batteries ◽  
Density Functional ◽  
Lithium Ion ◽  
The Other ◽  
Electron Affinities ◽  
Chemical Formula ◽  
Functional Theory ◽  
Triple Bonds ◽  
Structural And Electronic Properties

AbstractIn this study, based on density functional theory, we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We call these new nanostructures fullerynes, according to IUPAC. We present four samples with the chemical formula of C4nHn, and the structures derived from fulleranes. We compare the structural and electronic properties of these structures with those of two common fullerenes and fulleranes systems. The calculated electron affinities of the sampled fullerynes are negative, and much smaller than those of fullerenes, so they should be chemically more stable than fullerenes. Although fulleranes also exhibit higher chemical stability than fullerynes, but pentagon or hexagon of the fullerane structures cannot pass ions and molecules. Applications of fullerynes can be included in the storage of ions and gases at the nanoscale. On the other hand, they can also be used as cathode/anode electrodes in lithium-ion batteries.

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