Display omitted
•The imidazolium based ionic liquid HMIM.BF4 is prepared by following the metathesis reaction.•On mild steel (MS) surfaces, HMIM.BF4 forms a superhydrophobic film.•The effectiveness ...of the prepared HMIM.BF4 is tested using electrochemical experiments.•In HCl, this ionic liquid showed 96 %IE against corrosion according to Langmuir and Temkin isotherms.•Analytical Fukui functions were used to calculate the HMIM.BF4’s electron transfer site.
Ionic liquids (ILs) are principally investigated for their utilization and applications in electrochemistry and their prospective approach to corrosion prevention has attracted a lot of attention. This article explains the synthesis and utility of a room temperature imidazole-based ionic liquid namely 1-hexyl-3-methylimidazolium tetrafluoroborate (HMIM.BF4) as an inhibitor of corrosion on the mild steel surface. The HMIM.BF4 showed the cathodic type of steel corrosion inhibition with both chemisorption and physisorption nature obeying Langmuir and Temkin adsorption isotherms. At concentrations greater than 100 ppm, the inhibition efficiency of HMIM.BF4 increases and was found to be 96.27% at 300 ppm. Quantum chemical studies (frontier molecular orbitals and analytical Fukui) have been used to locate the redox-active sites on the inhibitor.
Generalized one‐particle propagator calculations were performed for fermions in atoms: neutrons, protons, and electrons. For this purpose, multicomponent Hartree‐Fock equations were implemented using ...Gaussian basis sets where, for nucleons, we consider a non‐Coulombic interaction, through a two‐term Yukawa scalar potential and the interaction between electrons and the electrons with positive charge (protons) through a Coulombic potential. The strategy for evaluating the required interaction integrals follows Obara‐Saika and Head‐Gordon recurrence relations combined with the generalized Boys function suggested by Ten‐no. Calculations on the isotopes 2H, 3H, 3He, 4He, 6Li, 6Be, 7Li, and 8Be were realized to test the accuracy of Koopmans' approximation and a second‐order generalized one‐particle propagator. Yukawa potentials were parametrized to reproduce nuclear properties as kinetic energies and radial distributions of density. These potentials produced the reference nuclear Hartree‐Fock calculations on which fully ab initio propagator calculations were performed for these non‐Coulombic potentials. This allowed us to explore the electronic structure of isotopes in an extended nucleus context.
Nucleon and electron densities obtained from a self‐consistent field Hartree‐Fock calculations are plotted for hydrogen and helium isotopes recovering principal physical features. Nucleon‐nucleon interaction is modeled by a double Yukawa potential. Gaussian basis sets are used and integrated analytically using recurrence relations. The final setup is so similar to electronic structure calculations that a generalized one‐particle propagator was also incorporated at the nuclear level following a multicomponent approach.
Dopamine (DA) is one of the chief neurotransmitters present in the central nervous system of mammals. Therefore detection of DA in presence of various analytes like paracetamol has great importance. ...In the current work, we are proposing that Triton X-100 (TX-100) pretreated carbon paste electrode (CPE) can be useful to detect the DA selectively in presence of PA. After the pretreatment CPE can detect DA in presence of PA effectively. Cyclic voltammetry was employed to observe the amplified electron transfer reaction between the modified CPE and DA. To understand electron transfer regioselectivity at the TX-100 pretreated CPE, a dual descriptor was used. The prepared electrode showed satisfactory stability when kept under ambient conditions. The proposed approach also showed excellent analytical applicability to identify DA and PA in commercial formulations. The scope of the work is limited to detecting DA in presence of PA. We will consider the other interferes for future works.
The shortest He–He distance! r(He–He)=1.265 Å. The electronic interaction between confined pairs of He atoms in the C20H20 dodecahedrane cage is analyzed (see figure). A key observation about bonding ...that emerges uniquely from endohedral complexes is that a short internuclear separation does not necessarily imply the existence of a chemical bond.
The electronic interaction between confined pairs of He atoms in the C20H20 dodecahedrane cage is analyzed. The He–He distance is only 1.265 Å, a separation that is less than half the He–He distance in the free He dimer. The energy difference between the possible isomers is negligible (less than 0.15 kcal mol−1), illustrating that there is a nearly free precession movement of the He2 fragment around its midpoint in the cage. We consider that a study of inclusion complexes, such as the case we have selected and other systems that involve artificially compressed molecular fragments, are useful reference points in testing and extending our understanding of the bonding capabilities of otherwise unreactive or unstable species. A key observation about bonding that emerges uniquely from endohedral (confinement) complexes is that a short internuclear separation does not necessarily imply the existence of a chemical bond.
The shortest He–He distance! r(He–He)=1.265 Å. The electronic interaction between confined pairs of He atoms in the C20H20 dodecahedrane cage is analyzed (see figure). A key observation about bonding that emerges uniquely from endohedral complexes is that a short internuclear separation does not necessarily imply the existence of a chemical bond.
Neurotransmitters (NTs) with hydroxyl groups can now be identified electrochemically, utilizing a variety of electrodes and voltammetric techniques. In particular, in monoamine, the position of the ...hydroxyl groups might alter the sensing properties of a certain neurotransmitter. Numerous research studies using electrodes modified on their surfaces to better detect specific neurotransmitters when other interfering factors are present are reviewed to improve the precision of these measures. An investigation of the monoamine neurotransmitters at nanoscale using electrochemical methods is the primary goal of this review article. It will be used to determine which sort of electrode is ideal for this purpose. The use of carbon materials, such as graphite carbon fiber, carbon fiber micro-electrodes, glassy carbon, and 3D printed electrodes are only some of the electrodes with surface modifications that can be utilized for this purpose. Electrochemical methods for real-time detection and quantification of monoamine neurotransmitters in real samples at the nanomolar level are summarized in this paper.
In this work, a graphical tool for postdeprotonation analysis of molecular systems is presented. This tool was applied to a series of molecules to distinguish the information given by its resulting ...graphics. The outcome identified the h function sensitivity toward electron density rearrangement, being able to recognize bond cleavage and increments in π electron population through simple visual analysis.
The h function is a graphical tool used to explore and predict the behavior of the electron density of a system after being deprotonated. The h function sensitivity toward electron density rearrangement allows it to display bond cleavage and increments in π electron population through simple visual analysis. The h function's simplicity and ease of use should make it a welcomed addition to anyone interested in computational and theoretical chemistry tools.
Amino acid-modified carbon interfaces have huge applications in developing electrochemical sensing applications. Earlier reports suggested that the amine group of amino acids acted as an oxidation ...center at the amino acid-modified electrode interface. It was interesting to locate the oxidation centers of amino acids in the presence of guanidine. In the present work, we modeled the arginine-modified carbon interface and utilized frontier molecular orbitals and analytical Fukui functions based on the first principle study computations to analyze arginine-modified CPE (AMCPE) at a molecular level. The frontier molecular orbital and analytical Fukui results suggest that the guanidine (oxidation) and carboxylic acid (reduction) groups of arginine act as additional electron transfer sites on the AMCPE surface. To support the theoretical observations, we prepared the arginine-modified CPE (AMCPE) for the cyclic voltammetric sensing of dopamine (DA). The AMCPE showed excellent performance in detecting DA in blood serum samples.
The molecular dynamics and density functional theory (DFT) can be applied to discriminate electrocatalyst’s electron transfer (ET) properties. It will be interesting to discriminate the ET properties ...of green electrocatalysts such as amino acids. Here, we have used DFT to compare the electrocatalytic abilities of asparagine and glutamine at the carbon paste electrode interface. Cyclic voltammetric results reveal that the electrocatalytic activities of aspargine are higher than glutamine for dopamine sensing. Dopamine requires less energy to bind with asparagine when compared to glutamine. Additionally, asparagine has higher electron-donating and accepting powers. Therefore, asparagine has a higher electrocatalytic activity than glutamine—the ability for the asparagine and glutamine carbon electrodes to detect dopamine in commercial injection, and to obtain satisfactory results. As a part of the work, we have also studied dopamine interaction with the modified carbon surface using molecular dynamics.
