Orbital Dipole Research Articles

High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor

Abstract2D semiconductors offer a promising pathway to replace silicon in next-generation electronics. Among their many advantages, 2D materials possess atomically-sharp surfaces and enable scaling the channel thickness down to the monolayer limit. However, these materials exhibit comparatively lower charge carrier mobility and higher contact resistance than 3D semiconductors, making it challenging to realize high-performance devices at scale. In this work, we search for high-mobility 2D materials by combining a high-throughput screening strategy with state-of-the-art calculations based on the ab initio Boltzmann transport equation. Our analysis singles out a known transition metal dichalcogenide, monolayer WS2, as the most promising 2D semiconductor, with the potential to reach ultra-high room-temperature hole mobilities in excess of 1300 cm2/Vs should Ohmic contacts and low defect densities be achieved. Our work also highlights the importance of performing full-blown ab initio transport calculations to achieve predictive accuracy, including spin–orbital couplings, quasiparticle corrections, dipole and quadrupole long-range electron–phonon interactions, as well as scattering by point defects and extended defects.

SON KULLANMA TARİHİ GEÇMİŞ BİR İLACIN İNHİBİSYON ETKİNLİĞİ ÜZERİNE PROTONASYONUNUN DEĞERLENDİRİLMESİNE YÖNELİK TEORİK BİR YAKLAŞIM

The quantum theoretical calculations were performed to elucidate the corrosion inhibition efficiency of an expired drug. For this purpose, molecular orbital analysis, which is used in the analysis of chemical interactions and gives detailed data about the electronic structure of molecules, was used to gain insight into the electronic properties of the selected drug molecule in neutral and aqueous form. The calculations were carried out at the (B3LYP) 6-311G**(d,p) basis set level utilizing density functional theory (DFT) to examine the relationship between the molecular structure and inhibition efficiency of the corresponding drug molecule. Various quantum chemical descriptors such as highest occupied molecular orbital energy (HOMO), lowest unoccupied molecular orbital energy (LUMO), energy gap (ΔE), dipole moment (μ), ionization potential (I), electron affinity (A), electronegativity (χ), hardness (η), softness (σ), back donation (ΔEback- donation) and fraction of electrons transferred (ΔN) were calculated and correlated to the inhibition efficiency. The most probable nucleophilic and electrophilic reactive sites of studied drug molecule were analyzed through computed Fukui indices. Overall, obtained theoretical data indicate that the quantum chemical parameters correlate well with the inhibition performance.

Unveiling the Potential of B3O3 Nanoflake as Effective Transporter for the Antiviral Drug Favipiravir: Density Functional Theory Analysis.

In this study, for the first time, boron oxide nanoflake is analyzed as drug carrier for favipiravir using computational studies. The thermodynamic stability of the boron oxide and favipiravir justifies the strong interaction between both species. Four orientations are investigated for the interaction between the favipiravir and the B3O3 nanoflake. The Eint of the most stable orientation is -26.98 kcal/mol, whereas the counterpoise-corrected energy is -22.59 kcal/mol. Noncovalent interaction index (NCI) and quantum theory of atoms in molecules (QTAIM) analyses are performed to obtain insights about the behavior and the types of interactions that occur between B3O3 nanoflake and favipiravir. The results indicate the presence of hydrogen bonding between the hydrogen in the favipiravir and the oxygen in the B3O3 nanoflake in the most stable complex (FAV@B3O3-C1). The electronic properties are investigated through frontier molecular orbital analysis, dipole moments and chemical reactivity descriptors. These parameters showed the significant activity of B3O3 for favipiravir. NBO charge analysis transfer illustrated the charge transfer between the two species, and UV-VIS analysis confirmed the electronic excitation. Our work suggested a suitable drug carrier system for the antiviral drug favipiravir, which can be considered by the experimentalist for better drug delivery systems.

Two novel phosphoramide derivatives moiety as corrosion inhibitor for mild steel: Experimental and theoretical study

Two novel phosphoramide containing thiazole derivatives with the name of bis(5‐amino‐1,3,4‐thiadiazol‐2‐yl) phenylphosphonotrithioate (C1) and O, O‐diethyl (5‐((diethoxyphosphorothioyl) thio)‐1,3,4‐thiadiazol‐2yl) phosphoramidothioate (C2) as corrosion inhibition were synthesized and identified by 1H NMR, 13C NMR, 31P NMR, IR, and mass spectroscopies. The electrochemical behavior of mild steel (MS) in hydrochloric acid 1‐M (HCl) solution was perused in the absence and presence of C1 and C2. To determine corrosion inhibition of phosphoramide compounds, scanning electron microscopy (SEM), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS) were used. The EIS results show that the charge transfer resistance increases with the addition of inhibitors to the hydrochloric acid solution. The most inhibitor efficiency was 89%, which demonstrated the appropriate anti‐corrosion property of C1. EIS results show better charge transfer resistance on the surface of MS at increased inhibitor concentrations. The PDP analysis showed that C1 and C2 are mixed‐type inhibitors. The PDP examination appeared that C1 and C2 are mixed‐type inhibitors. To way better get the comes about of corrosion inhibition and structure of target compounds, the highest occupied molecular orbital (HOMO) and least unoccupied molecular orbital (LUMO) energies, hardness, dipole moment, and electrophilicity index of synthesized compounds were explored computationally using the density functional theory (DFT) strategy. The hypothetical comes about in great understanding with the exploratory information.

Unraveling Metal-Ligand Bonding in an HNO-Evolving {FeNO}6 Complex with a Combined X-ray Spectroscopic Approach.

Photolytic delivery of nitric oxide and nitroxide has substantial biomedical and phototherapeutic applications. Here, we utilized hard X-ray spectroscopic methods to identify key geometric and electronic structural features of two photolabile {FeNO}6 complexes where the compounds differ in the presence of a pendant thiol in [Fe(NO)(TMSPS2)(TMSPS2H)] and thioether in [Fe(NO)(TMSPS2)(TMSPS2CH3)] with the former complex being the only transition metal system to photolytically generate HNO. Fe Kβ XES identifies the photoreactant systems as essentially Fe(II)-NO+, while valence-to-core XES extracts a NO oxidation state of +0.5. Finally, the pre-edge of the Fe high-energy-resolution fluorescence detected (HERFD) XAS spectra is shown to be acutely sensitive to perturbation of the Fe-NO covalency enhanced by the 3d-4p orbital mixing dipole intensity contribution. Collectively, this X-ray spectroscopic approach enables future time-resolved insights in these systems and extensions to other challenging redox noninnocent {FeNO}x systems.

Structure-based pharmacophore modeling and DFT studies of Indian Ocean-derived red algal compounds as PI3Kα inhibitors.

Phosphoinositide kinases (PIKs) are a type of lipid kinase that acts as an upstream activator of oncogenic signaling. Presently accessible therapeutic compounds have downsides, such as toxicity and dubious efficacy, as well as lengthy treatment durations, which have bred resistance. Here we attempt to screen the Indian Ocean-derived red algal compounds to be used as a promising lead for PI3Kα inhibitor development. Experimental structure of the PI3K alpha Isoform-Specific Inhibitor alpelisib complex-based pharmacophore model was constructed and used as key to mark off the suitable lead compounds from the pool of marine-derived red algal compounds of Indian Ocean. Besides, the study encompasses pharmacophore scaffold screening as well as physicochemical and pharmacokinetic parameter assessment. We employed molecular docking and molecular dynamics simulation to assess the binding type and stability of 21 red algal derivatives. Twelve compounds demonstrated a sustained binding mode within the PI3Kα binding pocket with an optimal protein backbone root-mean-square deviation, also prompted hydrogen bonding throughout the simulations, and also implies that these MNPs have firmly mediated the interaction with prime hinge region residues in the PI3Kα ATP binding pocket. DFT studies revealed that proposed compounds had the greatest occupied molecular orbital electrophilicity index, basicity, and dipole moment, all of which attributed their stability as well as binding affinity at the PI3Kα active site. Our study's findings revealed that CMNPD31054, CMNPD4798, CMNPD27861, CMNPD4799, CMNPD27860, CMNPD9533, CMNPD3732, CMNPD4221, CMNPD31058, CMNPD31052, CMNPD29281, and CMNPD31055 can be used as lead compounds for PI3KΑ isoform inhibitors design.

BEYONDPLANCK

We present a Bayesian calibration algorithm for cosmic microwave background (CMB) observations as implemented within the global end-to-end BEYONDPLANCKframework and applied to thePlanckLow Frequency Instrument (LFI) data. Following the most recentPlanckanalysis, we decomposed the full time-dependent gain into a sum of three nearly orthogonal components: one absolute calibration term, common to all detectors, one time-independent term that can vary between detectors, and one time-dependent component that was allowed to vary between one-hour pointing periods. Each term was then sampled conditionally on all other parameters in the global signal model through Gibbs sampling. The absolute calibration is sampled using only the orbital dipole as a reference source, while the two relative gain components were sampled using the full sky signal, including the orbital and Solar CMB dipoles, CMB fluctuations, and foreground contributions. We discuss various aspects of the data that influence gain estimation, including the dipole-polarization quadrupole degeneracy and processing masks. Comparing our solution to previous pipelines, we find good agreement in general, with relative deviations of −0.67% (−0.84%) for 30 GHz, 0.12% (−0.04%) for 44 GHz and −0.03% (−0.64%) for 70 GHz, compared toPlanckPR4 andPlanck2018, respectively. We note that the BEYONDPLANCKcalibration was performed globally, which results in better inter-frequency consistency than previous estimates. Additionally, WMAP observations were used actively in the BEYONDPLANCKanalysis, which both breaks internal degeneracies in thePlanckdata set and results in an overall better agreement with WMAP. Finally, we used a Wiener filtering approach to smoothing the gain estimates. We show that this method avoids artifacts in the correlated noise maps as a result of oversmoothing the gain solution, which is difficult to avoid with methods like boxcar smoothing, as Wiener filtering by construction maintains a balance between data fidelity and prior knowledge. Although our presentation and algorithm are currently oriented toward LFI processing, the general procedure is fully generalizable to other experiments, as long as the Solar dipole signal is available to be used for calibration.

Complexing agents for potassium oleate removal after cobalt chemical-mechanical polishing: Prediction, verification and mechanism

A systematic approach for predicting the capability of malic acid (MA), tartaric acid (TA), and citric acid (CA), as carboxylic complexing agents, to remove potassium oleate (PO) in the cleaning of cobalt (Co) film after chemical mechanical polishing was investigated. Several quantum-molecular descriptors (frontier orbital energies, energy gap, and dipole moment) were calculated to establish the relationship between descriptors and the effectiveness of complexing agents. Further, the diffusion simulation was carried out in the aqueous phase model, and the detailed adsorption analysis of the three carboxylic complexing agents on Co(111) surface was performed to reveal the behavior of complexing agents on the passive film and the variation of the adsorption state of PO. The prediction was verified by characterization techniques, including contact angle, potentiodynamic polarization and atomic force microscopy measurements. Results show that the calculated chemical descriptors and molecular dynamics simulations successfully predict the removal efficiency of the cleaning experiment, i.e., MA has the strongest removal ability of PO adsorbed on cobalt surface. As well, the appropriate concentrations of the three complexing agents were optimized: MA was 0.1 wt%, TA was 0.1 wt% and CA was 0.075 wt%. The cleaning mechanism of MA was elucidated by X-ray photo-electron spectroscopy, density functional theory, and charge density difference: MA could break bonds between PO and Co surface via the ligand-exchange mechanism or etch the cobalt surface to promote the desorption of PO. This work makes a major contribution to estimating the effectiveness of complexing agents and exploring the removal mechanism of organic residue.

A rapid aroma quantification method: Colorimetric sensor-coupled multidimensional spectroscopy applied to black tea aroma

Aroma affects the quality of black tea, and the rapid evaluation of aroma quality is the key to realize the intelligent processing of black tea. A simple colorimetric sensor array coupled with a hyperspectral system was proposed for the rapid quantitative detection of key volatile organic compounds (VOCs) in black tea. Feature variables were screened based on competitive adaptive reweighted sampling (CARS). Furthermore, the performance of the models for VOCs quantitative prediction was compared. For the quantitative prediction of linalool, benzeneacetaldehyde, hexanal, methyl salicylate, and geraniol, the CARS–least-squares support vector machine model's correlation coefficients were 0.89, 0.95, 0.88, 0.80, and 0.78, respectively. The interaction mechanism of array dyes with VOCs was based on density flooding theory. The optimized highest occupied molecular orbital levels, lowest unoccupied molecular orbital energy levels, dipole moments, and intermolecular distances were determined to be strongly correlated with interactions between array dyes and VOCs.

Orbital antiferroelectricity and higher dimensional magnetoelectric order in the spin-1/2 XX chain extended with three-spin interactions

We study the spin-1/2 XX model extended with three-spin interactions of the XZX+YZY and XZY-YZX types. We solve the model exactly and obtain the ground state phase diagram as a function of the two three-spin coupling strengths. We show that even in absence of external electric and magnetic fields there is a phase which exhibits spontaneous magnetoelectric order when both XZX+YZY and XZY-YZX interactions are present. Specifically, in this regime, we show that there exists not only a non-zero magnetization and a scalar chirality but also a vector chiral order. Further, we show the existence of a plaquette vector chirality, or circulating chiral spin current loops, in the plaquettes n, n+1, n+2 with the sense of the current being opposite in adjacent plaquettes. Analogous to charge current loops giving rise to orbital magnetic dipole moments, the circulating spin current loops give rise to orbital electric dipole moments - a novel orbital antiferroelectricity. We characterize this phase by a higher-dimensional scalar and vector toroidal order. Such a novel phase with higher dimensional order arises because of the non-trivial topological connectivity resulting from the presence of both the three-spin interactions. We also study the combined effect of both types of three-spin interactions on the entanglement entropy.

Theoretical investigation of the performance of benzimidazole derivatives as mild steel organic corrosion inhibitors in acidic environments.

The efficiency of various benzimidazole derivatives as mild steel corrosion inhibitors in HCl and H2SO4 medium was evaluated using quantum chemical methods. The AM1 semi-empirical method and Density Functional Theory (DFT) at the B3LYP/6-31G* level were used. The orbital energies (EHOMO and ELUMO), Separation Energy (ELUMO-EHOMO), Dipole moment (µ), Log P, Polarizability, molecular volume, molecular weight, Hardness (η) and Softness (S) are the computed quantum chemical characteristics linked to inhibitory efficiency. There was a strong link between quantum chemical parameters and experimental inhibition efficiency. The findings revealed that the Inhibition Efficiency was linked to a number of quantum chemical factors. The 2-mercaptobenzimidazole derivative had a higher Inhibition Efficiency (IE) than the other benzimidazole derivatives, according to the results.

A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z = 86.

Existing semiempirical molecular orbital methods suffer from the usually minimal atomic-orbital (AO) basis set used to simplify the calculations. Here, a completely new and consistently parameterized tight-binding electronic structure Hamiltonian evaluated in a deeply contracted, properly polarized valence double-zeta basis set (vDZP) is described. The inner-shell electrons are accounted for by standard, large-core effective potentials and approximations to them. The primary target of this so-called density matrix tight-binding method is to reproduce the one-particle density matrix P of a molecular ωB97X-V range-separated hybrid density functional theory (DFT) calculation in exactly the same basis set. Additional properties considered are orbital energies, dipole polarizabilities and dipole moments, and dipole polarizability derivatives. The key features of the method are as follows: (a) it is non-self-consistent with an overall fixed number of only three required matrix diagonalizations; (b) only AO overlap integrals are needed to construct the effective Hamiltonian matrix; (c) new P-dependent terms emulating non-local exchange are included; and (d) only element-specific empirical parameters (about 50 per element) need to be determined. The method globally achieves a high accuracy for the target properties at a speedup compared to the ωB97X-V/vDZP reference of about 3-4 orders of magnitude. It performs robustly for difficult transition metal complexes, for highly charged or zwitterionic systems, and for chemically unusual bonding situations, indicating a generally robust approximation of the (self-consistent) Kohn-Sham potential. As an example application, the vibrational Raman spectrum of an entire protein with 327 atoms with respect to the DFT reference calculation is shown. This method may be used out-of-the-box to generate molecular/atomic features for machine learning applications or as the basis for accurate high-speed DFT methods.

Computational study of some potential inhibitors of COVID‐19: A DFT analysis

BackgroundThere is an urgent demand of drug or therapy to control the COVID‐19. Until July 22, 2021 the worldwide total number of cases reported is more than 192 million and the total number of deaths reported is more than 4.12 million. Several countries have given emergency permission for use of repurposed drugs for the treatment of COVID‐19 patients. This report presents a computational analysis on repurposing drugs—tenofovir, bepotastine, epirubicin, epoprostenol, tirazavirin, aprepitant and valrubicin, which can be potential inhibitors of the COVID‐19.MethodDensity functional theory (DFT) technique is applied for computation of these repurposed drug. For geometry optimization, functional B3LYP/6‐311G (d, p) is selected within DFT framework.ResultsDFT based descriptors—highest occupied molecular orbital (HOMO)‐lowest unoccupied molecular orbital (LUMO) gap, molecular hardness, softness, electronegativity, electrophilicity index, nucleophilicity index and dipole moment of these species are computed. IR and Raman activities are also analysed and studied. The result shows that the HOMO‐LUMO gap of these species varies from 1.061 eV to 5.327 eV. Compound aprepitant with a HOMO‐LUMO gap of 1.419 eV shows the maximum intensity of IR (786.176 km mol‒1) and Raman spectra (15036.702 a.u.).ConclusionSome potential inhibitors of COVID‐19 are studied by using DFT technique. This study shows that epirubicin is the most reactive compound whereas tenofovir is found to be the most stable. Further analysis and clinical trials of these compounds will provide more insight.

Achieving Up-Conversion Amplified Spontaneous Emission through Spin Alignment between Coherent Light-Emitting Excitons in Perovskite Microstructures

Metal hybrid perovskites have presented interesting infrared-to-visible up-conversion light-emitting lasing properties through multi-photon absorption. Here, when the optical pumping switches between circular and linear polarization, up-conversion amplified spontaneous emission (ASE) intensity exhibits large and small amplitudes, respectively, leading to a positive up-conversion ΔASE in the CsPbBr3 perovskite microrods. This observed phenomenon demonstrates that the coherent interaction between coherent light-emitting excitons is indeed established at the up-conversion ASE regime in the CsPbBr3 perovskite microrods. In addition, the positive up-conversion ΔASE indicates the orbital magnetic dipoles between coherent light-emitting excitons are conserved during up-conversion ASE action. Essentially, the up-conversion ΔASE results provide evidence that shows up-conversion ASE can be realized by the orbit−orbit polarization interaction between light-emitting excitons. Moreover, up-conversion ASE proportionally increased as the pumping fluence increased, which shows that orbit–orbit polarization interaction can be gradually enhanced between coherent light-emitting excitons by increasing pumping density in the CsPbBr3 perovskite microrods. Substantially, our studies provide a fundamental understanding of the spin alignment between coherent light-emitting excitons towards developing spin-dependent nonlinear lasing actions in metal halide perovskites.

DFT of 5-Fluoro-2-Oxo-1H-Pyrazine-3-Carboxamide (OPC) Adsorption, Spectroscopic, Solvent Effect, and SERS Analysis

DFT calculations at the B3LYP/6-311G* level were used to study 5-Fluoro-2-Oxo-1H-Pyrazine-3-Carboxamide (OPC) adsorption onto four X12Y12 fullerene-like nanocages (X = Al/B; Y = N, P). We used bond distance, adsorption energy, charge analysis, frontier orbital analysis, dipole moment, AIM, RDG, and density of states calculations to investigate the relaxed structures of the adsorbed OPC on each nanocage. The interaction of the nucleophilic part of OPC (as an electron-donating substance) with the electrophilic part of nanocages results in the development of a bond between OPC and nanocage. The adsorption energy of OPC was calculated to be −284.48, −126.82, −121.81, −359.86, and −116.10 kcal/mol upon interaction with fullerene (FC), AlNC, AlPC, BNC, and BPC. Finally, because of the large fluctuations in their bandgap boron-containing nanocages are calculated to be superior drug sensors to aluminum-containing nanocages.

Solvent polarizability modulated the electronic state of conjugated long-chain polyene molecules by DFT

As a typical organic conjugated long-chain polyene molecule, the study of β-carotene’s molecular structure in local environments is of great significance. Quantum chemical calculations of β-carotene in different polarization fields were carried out with density functional theory (DFT). The lowest energy structure of the ground state had a centrosymmetric structure, and the bond length of β-carotene was between 1.084 and 1.549 Å. The influence of the polarization field on the electronic state of β-carotene mainly manifested in the Raman intensity, frontier molecular orbital energy, dipole moment, and polarizability. With the decrease of the solvent polarizability, the Raman intensity, dipole moment, and polarizability of β-carotene decreased. Conversely, the highest occupied molecular orbital (HOMO) – the lowest unoccupied molecular orbital (LUMO) gap increased. The difference between the infrared (IR) activity and Raman activity of β-carotene was studied by vibration analysis, and the Raman peaks that could not be distinguished during experiments were decomposed and assigned.

Investigation of Syzygium Aromaticum and Nicotiana Tabacum Extracts as Corrosion Inhibitor

In the present work, corrosion inhibition of Syzygium aromaticum and Nicotiana tabacum extract was studied by DFT method. Frontier molecular orbitals (FMO) plots, quantum chemical descriptors such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE), dipole moment (l) and partial charge analysis were calculated. The results obtained show that the eugenol as extract of Syzygium aromaticum and nicotine as extract of Nicotiana tabacum acts as an effective green corrosion inhibitor. In general, nicotine has a better potential as an green corrosion inhibitor than eugenol based on chemical reactivity. However, further studies are needed to gain insight into the mechanism of corrosion inhibition through the study of the adsorption of eugenol and nicotine molecules on metal surfaces.

Solvatochromic studies of a newly synthesized schiff base: Estimation of ground and excited state dipole moments

The photophysical characteristics of Schiff base, DHBABA [4-((3, 4-dihydroxybenzylidene) amino) benzoic acid] were investigated in a series of increasing polarity solvents. The absorption and fluorescence spectra of DHBABA in different representative solvents were recorded, and its spectral characteristics were computed. The spectroscopic characteristics, such as absorption maxima (λex), emission maxima (λem), and Stoke shift, were also employed to examine the influence of solvent on DHBABA. The change in solvent polarity displayed considerable red shifts in the fluorescence spectra of DHBABA, when compared to their absorption spectra. These massive spectrum changes show that the solvent polarity had a significant influence on the emission spectra of DHBABA, showing that the singlet excited state energy level was more stable than its ground state equivalent. Further, stokes shift values for DHBABA varied as solvent polarity increased. The substantial variations in Stokes shift values revealed bathochromic (red) shift and ICT owing to the π → π* transition, indicating that the molecules were more stable in polar solvents than non-polar solvents. Gaussian 09 W software was used to compute the atomic charges, frontier molecular orbital energies and dipole moments. The calculations revealed that the dipole moment of the molecule in an excited state is greater than that in a ground state.

Quantum chemical and photophysical properties of 9-Chloro 2, 6-Dimethyl 10(Methylsulfanyl)Quinoxaline

In this article we worked on comparative study of photophysical property and detailed theoretical study of quinoxaline derivative 9-chloro-2,6-dimethyl 10(methylsulfanyl)quinoxaline (9Cl2,6Dm10MsQ). The molecule have been synthesized by cyclization approach, the molecular geometry was studied through the use of density functional theory (DFT) with the assist of Gaussian 09 program. The UV − visible absorption spectra and fluorescence spectra of 9Cl2,6Dm10MsQ were investigated in vacuum and different solvents having distinctive polarities. The synthesised compound absorb in the range of 372.3 nm to 376.7 nm experimentally and 362 nm to 370 nm theoretically, hence the experimental observations show the deviation with theoretical time-dependent density functional theory (TD-DFT) based on quantum analysis, The energy band gap was determined by frontier molecular orbital (FMO) evaluation and dipole moment of molecule in vacuum and liquid phase were studied using DFT with Becke’s 3 Lee–Yang– Parr (B3LYP) functional and 6-311 + G (d, p) basis set. The electron density distribution and chemical reactive sites of 9Cl2,6Dm10MsQ have been simulated from molecular electrostatic potential (MEP) which shows that, the nitrogen atomic sites have minimum potential distribution region then all other atoms of the titled molecule. These outcomes offer a deep knowledge of shape of the molecule, spectroscopic study and molecular orbital analysis in vacuum and liquid phase characteristics of the molecule leads to better understanding of molecule in different medium, which helps to study biological properties of the molecule. This compound could help to design more efficient functional optoelectronic devices.

Corrosion Inhibition of Mild Steel in Acidic Media by Expired Carbimazole Drug

ABSTRACT 
 The efficiency of the anti-thyroid, Carbimazole, expired drug, (CD), as corrosion inhibitor for mild steel in 0.5MHCl was investigated by weight loss method. Data obtained from weight loss measurement were analysed, and the results show that, the used Carbimazole drug was a good inhibitor. The inhibition efficiency increases with increasing the concentration of CD inhibitor and reached a maximum value of 84.95% at 30 OC and 100 ppm of the used inhibitor. The adsorption isotherm of CD obeyed Langmuir adsorption isotherm. Quantum chemical calculations based on density function theory, DFT, were performed on CD drug. Calculated parameters such as the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE), dipole moment (µ), electronegativity (), electron affinity (A), global hardness (η), softness (σ) and ionization potential (I), were calculated and correlated to the experimental data.