scholarly journals Effect Different Donors And Acceptors On Quantum Chemical Parameters of Zigzag Graphene Nanoribbon

2021 ◽  
Author(s):  
Nidhal Mohammed Al Shareefi ◽  
Rabab Abdulzahrah Moslem ◽  
Hamid Ibrahim Abbood
Keyword(s):  
Dft Calculations ◽  
Conduction Band ◽  
Quantum Chemical ◽  
Energy Gap ◽  
Basis Sets ◽  
Chemical Parameters ◽  
Small Energy ◽  
Exchange Correlation ◽  
Quantum Chemical Parameters ◽  
Donor And Acceptor

Abstract Exchange-correlation functional B3LYP with standard 6-31G basis sets was carried out for DFT calculations of pure zigzag GNR and two of donor-GNR-acceptor structures. The results showed good relax was obtained for studied structures. Pure zigzag GNR has small energy gap and it was reduced by adding donors and acceptors to the ribbon depending on the type of both donor and acceptor. Donor-GNRs-Acceptor have low value of global electrochemical hardness and high electronic softness than those for pure GNR, an electron can be easily transfer from valence to conduction band. Also, the electrophilic index for GNR in case of presence of donors and acceptors is greater than that for pure GNR, therefore, donor-GNRs-acceptor can easily interact with surrounding species in comparison with pure GNR. Generally, 3-D materials was constructed based on 2-D graphene can be used for different electronic applications.

Prediction of ionization constants in substituted amides and hydrazides of N-acyl-5-bromo(3,5-dibromo)anthranilic acids using quantum chemical parameters

2009 ◽  
Vol 43 (4) ◽  
pp. 181-184 ◽  
Author(s):  
K. V. Andryukov ◽  
L. M. Korkodinova ◽  
O. B. Kremleva ◽  
A. G. Gol’dshtein ◽  
Yu. L. Danilov ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Ionization Constants ◽  
Chemical Parameters ◽  
Quantum Chemical Parameters ◽  
Anthranilic Acids

A Theoretical Study of Carbohydrates as Corrosion Inhibitors of Iron

2013 ◽  
Vol 68 (8-9) ◽  
pp. 581-586 ◽  
Author(s):  
Salim M. Khalil ◽  
Elbashir E. Ali-Shattle ◽  
Nozha M. Ali
Keyword(s):  
Density Functional ◽  
Inhibition Efficiency ◽  
Theoretical Study ◽  
Energy Gap ◽  
Chemical Parameters ◽  
Iron Corrosion ◽  
Electrophilicity Index ◽  
Functional Theory ◽  
Quantum Chemical Parameters ◽  
Highest Occupied Molecular Orbital

The inhibitive effect of fructose, glucose, lactose, maltose, and sucrose against the iron corrosion is investigated using density functional theory at the B3LYP/6-31 G level (d) to search the relation between the molecular structure and corrosion inhibition. The electronic properties such as the energy of the highest occupied molecular orbital (HOMO), the energy of lowest unoccupied orbital (LUMO), the energy gap (LUMO-HOMO), quantum chemical parameters such as hardness, softness, the fraction of the electron transferred, and the electrophilicity index are reported. The inhibition efficiency of the investigated carbohydrates follows the trend: maltose <sucrose<lactose<fructose<glucose.

scholarly journals Electrochemical and quantum chemical parameters of (-)-(S)-9-flu¬oro-2,3-dihydro-3-methyl-10-(4-methyl-1-pipera-zinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acidas anti-corrosive agent for API 5L X-52 steel

2020 ◽  
Vol 10 (3) ◽  
pp. 234-244
Author(s):  
Fidelis Ebunta Abeng ◽  
Magdalene Edet Ikpi ◽  
Victor E. Okpashi ◽  
Onumashi A. Ushie ◽  
Mbang E. Obeten
Keyword(s):  
Quantum Chemical ◽  
Mixed Type ◽  
Inhibition Efficiency ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Chemical Parameters ◽  
Polarization Method ◽  
Quantum Chemical Parameters ◽  
Inhibitive Action ◽  
Mixed Type Inhibitor

The inhibitive action of (-)-(S)-9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid (Levaquin) on API 5L X-52 steel in 2 M HCl solution was investigated using potentiodynamic polarization method and quantum chemical study. Levaquin drug showed good inhibition efficiency of 88 and 95 % at 303 and 323 K, respectively. The results of experimental measurements revealed that Levaquin drug works as a mixed type inhibitor. Langmuir thermodynamic model was tested to describe the mode of inhibitor adsorption on the steel surface. The quantum chemical calculations confirmed the efficacy of Levaquin drug as a corrosion inhibitor.

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