scholarly journals Pt doped boron carbide monolayer nanosheet as a work function-type sensor for ibuprofen drug; quantum chemical study

2021 ◽  
Author(s):  
liang Wu
Keyword(s):  
Work Function ◽  
Electron Emission ◽  
Quantum Chemical ◽  
Recovery Time ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Function Type ◽  
Functional Theory ◽  
Homo Lumo

Abstract Through density functional theory (DFT), the sensitivity of the Pt-doped and the pristine BC3 nanosheets to ibuprofen (IBP) was scrutinized. The IBP drug does not impact the electronic properties evaluated for the pristine BC3. However, its sensitivity and reactivity are increased to the IBP drug to a great extent after doping it by Pt. Unlike the pristine BC3, the adsorption of the IBP drug decreases the HOMO-LUMO gap associated with the Pt-doped BC3 sheet from 1.29 to 1.04 eV, which improves the electrical conductivity. In addition, the adsorption of the IBP drug will mainly impact the work function of the Pt-doped BC3 sheet, which in turn modifies the electron emission current from its sheet. This verifies that the Pt-doped BC3 sheet can be utilized as a work-function-type sensor to detect the IBP drug. For desorption of the IBP drug, the recovery time of the Pt-BC3 nanosheet is short, i.e., 5.65 ms, which is another advantage of this sheet.

scholarly journals Structural, Electronic, and Vibrational Properties of Isoniazid and Its Derivative N-Cyclopentylidenepyridine-4-carbohydrazide: A Quantum Chemical Study

2014 ◽  
Vol 2014 ◽  
pp. 1-15 ◽  
Author(s):  
Anoop kumar Pandey ◽  
Abhishek Bajpai ◽  
Vikas Baboo ◽  
Apoorva Dwivedi
Keyword(s):  
Density Functional ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Basis Sets ◽  
Ground State Structure ◽  
Vibrational Modes ◽  
Functional Theory ◽  
Complete Assignment ◽  
Experimental Values ◽  
Homo Lumo

Isoniazid (Laniazid, Nydrazid), also known as isonicotinylhydrazine (INH), is an organic compound that is the first-line medication in prevention and treatment of tuberculosis. The optimized geometry of the isoniazid and its derivative N-cyclopentylidenepyridine-4-carbohydrazide molecule has been determined by the method of density functional theory (DFT). For both geometry and total energy, it has been combined with B3LYP functionals having LANL2DZ and 6-311 G (d, p) as the basis sets. Using this optimized structure, we have calculated the infrared wavenumbers and compared them with the experimental data. The calculated wavenumbers by LANL2DZ are in an excellent agreement with the experimental values. On the basis of fully optimized ground-state structure, TDDFT//B3LYP/LANL2DZ calculations have been used to determine the low-lying excited states of isoniazid and its derivative. Based on these results, we have discussed the correlation between the vibrational modes and the crystalline structure of isoniazid and its derivative. A complete assignment is provided for the observed FTIR spectra. The molecular HOMO, LUMO composition, their respective energy gaps, and MESP contours/surfaces have also been drawn to explain the activity of isoniazid and its derivative.

scholarly journals Quantum-chemical study of stable, meta-stable and high-pressure alumina polymorphs and aluminum hydroxides

2014 ◽  
Vol 2 (32) ◽  
pp. 13143-13158 ◽  
Author(s):  
Michael F. Peintinger ◽  
Michael J. Kratz ◽  
Thomas Bredow
Keyword(s):  
High Pressure ◽  
Quantum Chemical ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Functional Theory ◽  
Aluminum Hydroxides ◽  
Hybrid Density Functional ◽  
Alumina Polymorphs ◽  
Structure Properties

The structure, properties and stability of 7 thermodynamically stable, meta-stable and high-pressure Al2O3 polymorphs and the structure and relative stability of 4 Al hydroxides were calculated with periodic hybrid density functional theory and compared with available experimental data.

scholarly journals QUANTUM-CHEMICAL STUDY OF THE MECHANISM OF REACTION OF DIFORMYLHYDRAZINE WITH p-AMINOPHENOL

2021 ◽  
Vol 1 (1) ◽  
pp. 86-87
Author(s):  
Elena Chirkina
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Functional Theory ◽  
Mechanism Of Reaction ◽  
Theoretical Mechanism

Based on the results of a quantum chemical study within the framework of the elec tron density functional theory by the B3LYP/6-311++G(d, p) method, a theoretical mechanism for the reaction of diformylhydrazine with p-aminophenol is proposed

scholarly journals QUANTUM-CHEMICAL STUDY OF THE MECHANISM OF REACTION OF BENZOELACETHYLENE WITH DISELENOMALONAMIDE

2020 ◽  
Vol 2020 (1) ◽  
pp. 89-90
Author(s):  
Elena Chirkina
Keyword(s):  
Nucleophilic Addition ◽  
Quantum Chemical ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Selenium Atom ◽  
Functional Theory ◽  
Mechanism Of Reaction ◽  
Theoretical Mechanism ◽  
Mechanism Of The Reaction

According to the results of a quantum chemical study in the framework of the electron density functional theory using the В3LYP/6-311++G (d, p) method, a theoretical mechanism of the reaction of benzoylacetylene with dyselenomalonamide is proposed. It was shown that the reaction includes the following stages: nucleophilic addition of the selenoamide fragment to the electrondeficient -carbon atom of benzoylacetylene with the formation of ketovinyl selenide and further intramolecular cyclization of the mono-derivative due to nucleophilic addition of the second selenium atom of the selenol group of the reagent via the same -carbon with the formation of a heterocyclic product.

scholarly journals BCl3 Adsorption on Pristine, S-Doped, and Cr-Doped Graphynes: A DFT Study

2021 ◽  
Author(s):  
Maryam Derakhshandeh
Keyword(s):  
Electrical Conductivity ◽  
Density Functional Theory ◽  
Work Function ◽  
Density Functional ◽  
Adsorption Process ◽  
Function Type ◽  
Functional Theory ◽  
Density Functional Theory Computations ◽  
Homo Lumo ◽  
Electronic Signal

Abstract The adsorption of boron trichloride (BCl3) was explored onto pristine, S-doped, and Cr-doped graphyne through density functional theory computations. The interaction of BCl3 with pristine graphyne was weak and, thus, this sheet cannot be used as a sensor. Although S-doping strengthens the interaction, the S-doped sheet cannot still be used as a sensor. However, the reactivity and sensitivity of the sheet are significantly increased toward BCl3 by replacing the C atom of graphyne with the transition metal Cr. The HOMO-LUMO gap of Cr-doped graphyne reduces from 2.18 to 1.38 eV following the adsorption of BCl3, which significantly increases the electrical conductivity. Thus, the great change in the conductivity can be converted into an electronic signal, indicating that Cr-doped graphyne may be a promising sensor for BCl3. Also, its work function is considerably decreased by the adsorption process, indicating that it can also work as a work function-type sensor for BCl3 detection.

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