Pyridinium-Inspired Organocatalysts for Carbon Dioxide Fixation: A Density Functional Theory Inspection.

The current project aims to apply the virtues of minimalism to examine the catalytic ability of commercially organic compounds of small chemical structures to catalyze the coupling reaction between carbon dioxide and propylene oxide (PO) under mild conditions. The proposed catalysts are pyridinium iodide (A), 2-hydroxypyridinium iodide (B), and piperidinium iodide (C), where their structure is based on cooperative acidic and nucleophilic motifs. The quantum chemistry model, M062X-D3/def2-TZVP//M062X-D3/def2-SVPP, was used to understand the reaction mechanism and the catalytic performance. Since the coupling reaction was performed under excess PO, we proposed that PO serves as a reactant and solvent. Therefore, calculations were performed in gas and liquid phases for comparison. The findings indicated that the rate-determining step depends on the chemical structure of the catalyst and whether the phase is a gas or liquid phase. In general, modeling in the liquid phase produces potential energy surfaces of lower energy barriers. The noncovalent interactions reflect the role of hydrogen bonding in controlling the kinetic behavior of the coupling reaction. Based on the finding, catalyst A is the best candidate for transforming CO2 into cyclic carbonates.

The anti-corrosive behavior of benzo-fused N-heterocycles: an in silico study toward developing organic corrosion inhibitors.

The work provides a computational protocol to predict the anti-corrosive performance of organic molecules through three successive phases of calculations; electron propagator theory (EPT), Monte Carlo (MC) simulations, and the density functional based tight-binding (DFTB) method. The protocol was applied to investigate the influence of two structural factors on the anti-corrosive performance of benzo fused-N-heterocycles (BFNHs) against the Fe(110) surface in an acidic medium; positional isomerism and the gradual insertion of nitrogen atoms in the heterocycle ring. The choice of BFNHs is attributed to their anti-corrosion activity and their use as building blocks in the molecular structure of many organic inhibitors. The findings indicate that EPT is a safe method for calculating the quantum chemical descriptors of the isolated molecules. Besides, the current work recommends using MC simulations and the DFTB method to describe the physical and chemical adsorption, respectively. Unexpected results were observed, as the gradual insertion of nitrogen atoms is not a specific factor for improving the inhibition efficiency of BFNHs. The findings were crystallized in equations linking the physical and chemical adsorption energies with the quantum chemical descriptors with a correlation exceeding 0.75. Besides, the peri steric hindrance plays an influential role in chemical adsorption. Intriguingly, the continuous introduction of nitrogen atoms does not increase the efficiency of the inhibitor along the way. For example, phthalazine exhibited better efficiency than benzotetrazine. In light of the above, the present protocol helps understand the anti-corrosive behavior of organic inhibitors and provides a feasible method to develop novel corrosion inhibitors.

Synthesis of Cyano-Benzylidene Xanthene Synthons Using a Diprotic Brønsted Acid Catalyst, and Their Application as Efficient Inhibitors of Aluminum Corrosion in Alkaline Solutions.

Novel cyano-benzylidene xanthene derivatives were synthesized using one-pot and condensation reactions. A diprotic Brønsted acid (i.e., oxalic acid) was used as an effective catalyst for the promotion of the synthesis process of the new starting xanthene-aldehyde compound. Different xanthene concentrations (ca. 0.1-2.0 mM) were applied as corrosion inhibitors to control the alkaline uniform corrosion of aluminum. Measurements were conducted in 1.0 M NaOH solution using Tafel extrapolation and linear polarization resistance (LPR) methods. The investigated xanthenes acted as mixed-type inhibitors that primarily affect the anodic process. Their inhibition efficiency values were enhanced with inhibitor concentration, and varied according to their chemical structures. At a concentration of 2.0 mM, the best-performing studied xanthene derivative recorded maximum inhibition efficiency values of 98.9% (calculated via the Tafel extrapolation method) and 98.4% (estimated via the LPR method). Scanning electron microscopy (SEM) was used to examine the morphology of the corroded and inhibited aluminum surfaces, revealing strong inhibitory action of each studied compound. High-resolution X-ray photoelectron spectroscopy (XPS) profiles validated the inhibitor compounds' adsorption on the Al surface. Density functional theory (DFT) and Monte Carlo simulations were applied to investigate the distinction of the anticorrosive behavior among the studied xanthenes toward the Al (111) surface. The non-planarity of xanthenes and the presence of the nitrile group were the key players in the adsorption process. A match between the experimental and theoretical findings was evidenced.

A DFT-design of single component bifunctional organocatalysts for the carbon dioxide/propylene oxide coupling reaction.

The aim of this work is to develop single-component bifunctional organic catalysts capable of effective coupling reactions between CO2 and propylene epoxide (PO) under mild conditions using density functional theory (DFT) calculations. The dual functionalities of the target catalysts come from their inclusion of a hydroxyl-containing electrophile and the nucleophilicity of iodide ion. In this respect, a series of hydroxyl-functionalized quaternary onium-based ionic liquids were studied using M062X-D3/def2-TZVP//M062X-D3/def2-SVPP model chemistry. The design of catalysts was based on tailoring two structural factors; the first one is the onium center of pnictogens (N, P, As, Sb and Bi), and the second one is the number of hydrogen bond donor groups (n = 1-3). The proposed catalysts were examined by investigation of their catalytic mechanisms to afford the cyclic carbonate. Additionally, the highest active transition state, along with the potential energy difference, was examined using non-covalent interaction (NCI) analysis. Also, the activation strain model (ASM) was used to explain the kinetic behavior of PO activation. The findings showed that the ring-opening step of PO is always the critical step of the reaction. Among the suggested catalysts, the results indicated that the dihydroxyl ammonium-based catalyst (2OH-NI) is a good choice for this catalysis under mild and solvent-free conditions.

SSRome: an integrated database and pipelines for exploring microsatellites in all organisms.

Over the past decade, many databases focusing on microsatellite mining on a genomic scale were released online with at least one of the following major deficiencies: (i) lacking the classification of microsatellites as genic or non-genic, (ii) not comparing microsatellite motifs at both genic and non-genic levels in order to identify unique motifs for each class or (iii) missing SSR marker development. In this study, we have developed 'SSRome' as a web-based, user-friendly, comprehensive and dynamic database with pipelines for exploring microsatellites in 6533 organisms. In the SSRome database, 158 million microsatellite motifs are identified across all taxa, in addition to all the mitochondrial and chloroplast genomes and expressed sequence tags available from NCBI. Moreover, 45.1 million microsatellite markers were developed and classified as genic or non-genic. All the stored motif and marker datasets can be downloaded freely. In addition, SSRome provides three user-friendly tools to identify, classify and compare motifs on either a genome- or transcriptome-wide scale. With the implementation of PHP, HTML and JavaScript, users can upload their data for analysis via a user-friendly GUI. SSRome represents a powerful database and mega-tool that will assist researchers in developing and dissecting microsatellite markers on a high-throughput scale.

Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study.

The present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4'-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the reference compound to evaluate the efficiency of the remainder. In this respect, two structural factors were examined, namely, (i) the effect of replacement of the S-atom of diaryl sulfide by SO or SO2 group, (ii) the effect of the introduction of an electron-withdrawing or an electron-donating group in the aryl moiety. Two computational chemical approaches were used to achieve the objectives: the density functional theory (DFT) and the Monto Carlo (MC) simulation. First, B3LYP/6-311+G(d,p) model chemistry was employed to calculate quantum chemical descriptors of the studied molecules and their geometric and electronic structures. Additionally, the mode of adsorption of the tested molecules was investigated using MC simulation. In general, the adsorption process was favorable for molecules with a lower dipole moment. Based on the adsorption energy results, five diaryl sulfide derivatives are expected to act as better corrosion inhibitors than dapsone.

Direct and indirect predictors of burden among Bedouin caregivers of family members with terminal cancer in Israel.

Objective: The diverse demands of cancer care, which require time, psychological, physical, and material resources, often lead to caregiver burden. Studies with caregivers from ethnic minority groups suggest that they have unique beliefs and may experience different perceptions of role demands and caregiving. The aim of this study was to identify direct and indirect predictors of burden among Bedouin caregivers of family members with terminal cancer in Israel.Methods: A total of 101 Bedouin family caregivers of terminal cancer patients participated in this study. Participants were recruited from the oncology department of the largest medical center in southern Israel. The questionnaire battery included the Arabic version of the Zarit Burden Interview and other reliable measures validated for cancer caregiving. We performed path analyses on data allowing us to identify hypothesized, and un-hypothesized predictors of burden in this understudied population.Results: Most caregivers were adult children, followed by spouses, siblings and other family members. In our model, caregiver burden was directly predicted by depressive symptoms and (absence of) social support. Burden was indirectly predicted by quality of life (via depressive symptoms), optimism (via social support), emotional exhaustion (via quality of life and depressive symptoms) and mortality communication (via emotional exhaustion, quality of life and depressive symptoms).Conclusion: Social support and depression are the most important factors among all studied measures. Culturally-tailored intervention programs are required to foster community care and mitigate burden for Bedouin and other ethnic minority groups in Israel.

Rebounding suppression of droplet impact on hot surfaces: effect of surface temperature and concaveness.

When a droplet impinges on a hot surface it is crucial to increase the contact time or decrease the rebounding distance if the heat transfer between the droplet and the surface is important. This will be more sensitive when the temperature regime is above the Leidenfrost values. The focus of the present experimental study is on the maximum height of drop bouncing after impinging on flat and semi-cylindrical concave surfaces, in particular in terms of surface temperature. It is shown that the behavior of the lamella during the spreading to its maximum diameter has a considerable impact on the maximum height of the drop bouncing. For different impact Weber numbers the map of thermal versus inertia effects is extracted for both the flat and concave surfaces for rebound and thermal atomization mid-regimes. It was shown that the thermal atomization mid-regime was eliminated in the case of drop impact on the concave surface in a wide range of impact Weber numbers and surface temperatures. The variations in rebounding and maximum heights at different regions of the maps are quantified and discussed. The morphology of drop impact on the concave surface was captured and the influence of its asymmetric deformation on extensive suppression of drop bouncing was discussed. Finally, the amount of dissipated energy due to drop deformation was obtained based on an energy balance analysis.

Intramolecular electron transfer of light harvesting perylene-pyrene supramolecular conjugate.

Electronic interactions between the cationic N,N'-bis(2(trimethylammonium iodide) ethylene)perylene-3,4,9,10-tetracarboxyldiimide (TAIPDI) with two electron donors, namely, pyrene (Py) and 1-pyrenesulfonic acid sodium salt (PySA), have been investigated. The spectroscopic studies showed the formation of the supramolecular conjugate between TAIPDI and PySA via ionic interaction, but not with Py. Density functional theory (DFT) combined with a natural energy decomposition analysis (NEDA) technique showed an S-like structure of the supramolecular conjugate TAIPDI-PySA via an ionic interaction. The formation constant of the TAIPDI-PySA supramolecular conjugate was determined to be 3.0 × 104 M-1, suggesting a fairly stable complex formation. The excited state events were monitored by both steady state and time-resolved emission techniques. Upon excitation, the quenching pathways via the singlet-excited states of TAIPDI and PySA involved the intramolecular electron transfer from the electron donating PySA to the electron accepting TAIPDI with a rate constant of 1.10 × 1011 s-1 and a quantum yield of 0.99. The thermodynamic parameters of the supramolecular TAIPDI-PySA conjugate have been determined using the stopped-flow technique.

Synthesis and photophysical properties of the 2-(3-(2-Alkyl-6,8-diaryl-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl)propyl)-6,8-diarylquinazolin-4(3H)-ones.

Iodine-catalyzed condensation of 2-amino-3,5-dibromobenzamide with cyclohexane-1,3-dione derivatives in refluxing toluene afforded the corresponding bisquinazolinones. Suzuki-Miyaura cross-coupling of the latter with arylboronic acids afforded tetraarylbisquinazolinones. The electronic absorption and emission properties of these tetraarylbisquinazolinones were measured in dimethylsulfoxide (DMSO) and acetic acid by means of UV-Vis and fluorescence spectroscopic techniques in conjunction with quantum chemical methods to understand the influence of substituents on intramolecular charge transfer (ICT).

Synthesis and photophysical property studies of the 2,6,8-triaryl-4-(phenylethynyl)quinazolines.

The 2-aryl-6,8-dibromo-4-chloroquinazolines derived from the 2-aryl-6,8-dibromoquinazolin-4(3H)-ones were subjected to the Sonogashira cross-coupling with terminal acetylenes at room temperature to afford novel 2-aryl-6,8-dibromo-4-(alkynyl)quinazoline derivatives. Further transformation of the 2-aryl-6,8-dibromo-4-(phenylethynyl)quinazolines via Suzuki-Miyaura cross-coupling with arylboronic acids occurred without selectivity to afford the corresponding 2,6,8-triaryl-4-(phenylethynyl)quinazolines. The absorption and emission properties of these polysubstituted quinazolines were also determined.

Aromatic ring size effects on the photophysics and photochemistry of styrylbenzothiazole.

The effect of ring size on the photophysics and photochemistry of styrylbenzothiazole has been investigated via systematic replacement of the phenyl ring of 1-phenyl-2-(2-benzothiazolyl)ethene with naphthyl and phenanthryl rings. Steady state absorption and fluorescence techniques have been employed to record the spectra in a variety of solvents, in conjunction with density functional theory (DFT) calculations, to probe absorption spectra and other properties of relevance to photo-excitation. Important experimental parameters were determined, such as fluorescence quantum yield and quantum yields of photochemical E-Z isomerisation. In addition, the computed potential energy surfaces of the ground and excited states were constructed using DFT/TD-DFT methods that showed that the photo-reaction is based on an adiabatic mechanism, in the sense that the reaction occurs via the excited-state potential energy surface. Based on the significant blue shift of the Z-isomer absorption maximum relative to that of the E-isomer, and the high percentage of Z-isomers in the photo-stationary state, these compounds may serve as potential promising candidates for optical data storage applications.

MegaLTR: a web server and standalone pipeline for detecting and annotating LTR-retrotransposons in plant genomes.

LTR-retrotransposons (LTR-RTs) are a class of RNA-replicating transposon elements (TEs) that can alter genome structure and function by moving positions, repositioning genes, shifting exons, and causing chromosomal rearrangements. LTR-RTs are widespread in many plant genomes and constitute a significant portion of the genome. Their movement and activity in eukaryotic genomes can provide insight into genome evolution and gene function, especially when LTR-RTs are located near or within genes. Building the redundant and non-redundant LTR-RTs libraries and their annotations for species lacking this resource requires extensive bioinformatics pipelines and expensive computing power to analyze large amounts of genomic data. This increases the need for online services that provide computational resources with minimal overhead and maximum efficiency. Here, we present MegaLTR as a web server and standalone pipeline that detects intact LTR-RTs at the whole-genome level and integrates multiple tools for structure-based, homologybased, and de novo identification, classification, annotation, insertion time determination, and LTR-RT gene chimera analysis. MegaLTR also provides statistical analysis and visualization with multiple tools and can be used to accelerate plant species discovery and assist breeding programs in their efforts to improve genomic resources. We hope that the development of online services such as MegaLTR, which can analyze large amounts of genomic data, will become increasingly important for the automated detection and annotation of LTR-RT elements.

TEMM: A Curated Data Resource for Transposon Element-Based Molecular Markers in Plants.

Transposon elements (TEs) are mobile genetic elements that can insert themselves into new locations and modify the plant genome. In recent years, they have been used as molecular markers in plant breeding programs. TE-based molecular markers (TE-markers) are divided into two categories depending on the transcription mechanism of the TEs. The first category is retrotransposon-based molecular markers, which include RBIP, IRAP, REMAP, and iPBS. The second group is DNA-based-TE-markers, which include MITE, TE-junction, and CACTA TE-markers. These markers are a good tool for studying genetic diversity and can provide information on plants' phylogenetic and evolutionary history. They can help improve breeding programs to increase agronomic traits and develop new varieties. Overall, TE-markers play an important role in plant genetics and plant breeding and contribute to a better understanding of plant biology. Here, we present TEMM, a curated data resource for TE-markers in plants. Relevant research articles were screened to collect primer sequences and related information. Only articles containing primer sequences are added to the present data resource. TEMM contains 784 primers with their associated PCR reaction programs and their applications in various crops. These include 203 IPBS, 191 RBIP, 140 IRAP, 78 TE-junction, 76 IRAPS, 47 RBIP-IRAP, 16 IRAP-REMAP, 12 REMAP, 12 REMA-IRAP, 6 REMA, and 3 ISBP primers. The data resource is freely available at https://bioinformatics.um6p.ma/TEMM .

PlantLTRdb: An interactive database for 195 plant species LTR-retrotransposons.

LTR-retrotransposons (LTR-RTs) are a large group of transposable elements that replicate through an RNA intermediate and alter genome structure. The activities of LTR-RTs in plant genomes provide helpful information about genome evolution and gene function. LTR-RTs near or within genes can directly alter gene function. This work introduces PlantLTRdb, an intact LTR-RT database for 195 plant species. Using homology- and de novo structure-based methods, a total of 150.18 Gbp representing 3,079,469 pseudomolecules/scaffolds were analyzed to identify, characterize, annotate LTR-RTs, estimate insertion ages, detect LTR-RT-gene chimeras, and determine nearby genes. Accordingly, 520,194 intact LTR-RTs were discovered, including 29,462 autonomous and 490,732 nonautonomous LTR-RTs. The autonomous LTR-RTs included 10,286 Gypsy and 19,176 Copia, while the nonautonomous were divided into 224,906 Gypsy, 218,414 Copia, 1,768 BARE-2, 3,147 TR-GAG and 4,2497 unknown. Analysis of the identified LTR-RTs located within genes showed that a total of 36,236 LTR-RTs were LTR-RT-gene chimeras and 11,619 LTR-RTs were within pseudo-genes. In addition, 50,026 genes are within 1 kbp of LTR-RTs, and 250,587 had a distance of 1 to 10 kbp from LTR-RTs. PlantLTRdb allows researchers to search, visualize, BLAST and analyze plant LTR-RTs. PlantLTRdb can contribute to the understanding of structural variations, genome organization, functional genomics, and the development of LTR-RT target markers for molecular plant breeding. PlantLTRdb is available at https://bioinformatics.um6p.ma/PlantLTRdb.

Transposable elements: multifunctional players in the plant genome.

Transposable elements (TEs) are indispensable components of eukaryotic genomes that play diverse roles in gene regulation, recombination, and environmental adaptation. Their ability to mobilize within the genome leads to gene expression and DNA structure changes. TEs serve as valuable markers for genetic and evolutionary studies and facilitate genetic mapping and phylogenetic analysis. They also provide insight into how organisms adapt to a changing environment by promoting gene rearrangements that lead to new gene combinations. These repetitive sequences significantly impact genome structure, function and evolution. This review takes a comprehensive look at TEs and their applications in biotechnology, particularly in the context of plant biology, where they are now considered "genomic gold" due to their extensive functionalities. The article addresses various aspects of TEs in plant development, including their structure, epigenetic regulation, evolutionary patterns, and their use in gene editing and plant molecular markers. The goal is to systematically understand TEs and shed light on their diverse roles in plant biology.

MegaSSR: a web server for large scale microsatellite identification, classification, and marker development.

Next-generation sequencing technologies have opened new avenues for using genomic data to study and develop molecular markers and improve genetic resources. Simple Sequence Repeats (SSRs) as genetic markers are increasingly used in molecular diversity and molecular breeding programs that require bioinformatics pipelines to analyze the large amounts of data. Therefore, there is an ongoing need for online tools that provide computational resources with minimal effort and maximum efficiency, including automated development of SSR markers. These tools should be flexible, customizable, and able to handle the ever-increasing amount of genomic data. Here we introduce MegaSSR (https://bioinformatics.um6p.ma/MegaSSR), a web server and a standalone pipeline that enables the design of SSR markers in any target genome. MegaSSR allows users to design targeted PCR-based primers for their selected SSR repeats and includes multiple tools that initiate computational pipelines for SSR mining, classification, comparisons, PCR primer design, in silico PCR validation, and statistical visualization. MegaSSR results can be accessed, searched, downloaded, and visualized with user-friendly web-based tools. These tools provide graphs and tables showing various aspects of SSR markers and corresponding PCR primers. MegaSSR will accelerate ongoing research in plant species and assist breeding programs in their efforts to improve current genomic resources.

A large-scale assessment of the quality of plant genome assemblies using the LTR assembly index.

Recent advances in genome sequencing have led to an increase in the number of sequenced genomes. However, the presence of repetitive sequences complicates the assembly of plant genomes. The LTR assembly index (LAI) has recently been widely used to assess the quality of genome assembly, as a higher LAI is associated with a higher quality of assembly. Here, we assessed the quality of assembled genomes of 1664 plant and algal genomes using LAI and reported the results as data repository called PlantLAI (https://bioinformatics.um6p.ma/PlantLAI). A number of 55 117 586 pseudomolecules/scaffolds with a total length of 988.11 gigabase-pairs were examined using the LAI workflow. A total of 46 583 551 accurate LTR-RTs were discovered, including 2 263 188 Copia, 2 933 052 Gypsy, and 1 387 311 unknown superfamilies. Consequently, only 1136 plant genomes are suitable for LAI calculation, with values ranging from 0 to 31.59. Based on the quality classification system, 476 diploid genomes were classified as draft, 472 as reference, and 135 as gold genomes. We also provide a free webtool to calculate the LAI of newly assembled genomes and the ability to save the result in the repository. The data repository is designed to fill in the gaps in the reported LAI of existing genomes, while the webtool is designed to help researchers calculate the LAI of their newly sequenced genomes.

CicerSpTEdb2.0: An Upgrade of Cicer Species Transposable Elements Database.

To meet the critical demand of LTR-RTs data-driven research, we updated the CicerSpTEdb database to version 2.0, which includes more accurate intact LTR-RT elements with annotation of internal domains. We also added the ability to BLAST against TEs of Cicer species. As a result, 3701 intact LTR-RTs were detected in the studied genomes, including 2840 Copia and 861 Gypsy elements. Of the 3701 intact LTR-RTs, 588 were in C. arietinum, including 475 Copia and 113 Gypsy. While 1373 were detected in C. reticulatum, including 1041 Copia and 332 Gypsy. Furthermore, 1740 were found in C. echinospermum, including 1324 Copia and 416 Gypsy. Based on LTR-RT clades, the analysis classified the 3701 identified intact LTR-RTs in the studied genomes as Ale (850), SIRE (740), unknown (455), Ikeros (323), Reina (290), Tork (290), Ivana (282), Tekay (197), Athila (128), TAR (99), CRM (31), and Ogre (16) elements. The newly updated CicerSpTEdb2.0 will be a valuable resource for TEs of Cicer species and their comparative genomics.Database URL: http://cicersptedb.easyomics.org/index.php.

The inhibitive action of 2-mercaptobenzothiazole on the porosity of corrosion film formed on aluminum and aluminum-titanium alloys in hydrochloric acid solution.

2-Mercaptobenzothiazole (2-MBT) in a solution of 0.5 M HCl is an effective corrosion inhibitor for aluminum and aluminum-titanium alloys. Tafel polarization and electrochemical impedance spectroscopy (EIS) were employed to assess this heterocyclic compound's anticorrosive potential and complementary by scanning electron microscope (SEM) and calculating porosity percentage in the absence and presence of various inhibitor concentrations. Inhibition efficiency (IE%) was strongly related to concentration (10-6-10-3 M). Temperature's effect on corrosion behavior was investigated. The data exhibited that the IE% decreases as the temperature increases. An increase in activation energy (Ea) with increasing the inhibitor concentration and the decrease in the IE% value of the mentioned compound with raising the temperature indicates that the inhibitor molecules are adsorbed physically on the surface. Thermodynamic activation parameters for Al and Al-Ti alloy dissolution in both 0.5 M HCl and the inhibited solution were calculated and discussed. According to Langmuir's adsorption isotherm, the inhibitor molecules were adsorbed. The evaluated standard values of the enthalpy ([Formula: see text], entropy ([Formula: see text] and free energy changes ([Formula: see text] showed that [Formula: see text] and [Formula: see text] are negative, while [Formula: see text] was positive. The formation of a protective layer adsorbed on the surfaces of the substrates was confirmed with the surface analysis (SEM). The porosity percentage is significantly reduced in the inhibitor presence and gradually decreased with increasing concentration. Furthermore, the density functional theory (DFT) and Monte Carlo (MC) simulations were employed to explain the variance in protecting the Al surface from corrosion. Interestingly, the theoretical findings align with their experimental counterparts. The planarity of 2-MBT and the presence of heteroatoms are the playmakers in the adsorption process.