Natural Bond Research Articles

Electronic Structure of Diatomic Nickel Sulfide.

The nature of the Ni-S bond is investigated due to its role in the absorption of atmospheric Lewis acid gases such as SO2 and SO3 onto Ni surfaces. The vibrational frequency and electronic structure of NiS were predicted using CCSD(T), CASSCF, and internally contracted multireference configuration interaction (icMRCI) + Q. 43 density functional theory (DFT) functionals were benchmarked. CASSCF predicted the ground state of NiS to be the 5Δ state arising from the 3d8(3F)4s2 (3F) and 3d9(2D)4s (3D) electronic configurations of Ni. When dynamical correlation effects are included at the icMRCI + Q level, the ground state of Ni-S is predicted to be 3Σ- consistent with the experiment. The vibrational frequency of Ni-S is calculated to be 519.1 cm-1 at the icMRCI + Q level, in reasonable agreement with the experimental value of 512.68 cm-1. CCSD(T) predicts the frequency of Ni-S to be 543.2 cm-1 when extrapolated to the complete basis set (CBS) limit. The Feller-Peterson-Dixon value based on the CCSD(T)/CBS extrapolation for the bond dissociation energy of NiS is 350.6 kJ/mol, within <4 kJ/mol of experiment. Of the 43 DFT functionals, BP86 and O3LYP predicted the vibrational frequency in closest agreement with the experiment. The applicability of DFT to such acid gas systems was further demonstrated by calculating the energy for displacement of NiO by SO to yield NiS and O2. This displacement energy was calculated to be within experimental error for ∼50% of the DFT functionals, but large differences were also predicted for some functionals.

Self-activated epitaxial growth of ScN films from molecular nitrogen at low temperatures

Unlike naturally occurring oxide crystals such as ruby and gemstones, there are no naturally occurring nitride crystals because the triple bond of the nitrogen molecule is one of the strongest bonds in nature. Here, we report that when the transition metal scandium is subjected to molecular nitrogen, it self-catalyzes to break the nitrogen triple bond to form highly crystalline layers of ScN, a semiconductor. This reaction proceeds even at room temperature. Self-activated ScN films have a twin cubic crystal structure, atomic layering, and electronic and optical properties comparable to plasma-based methods. We extend our research to showcase Sc’s scavenging effect and demonstrate self-activated ScN growth under various growth conditions and on technologically significant substrates, such as 6H–SiC, AlN, and GaN. Ab initio calculations elucidate an energetically efficient pathway for the self-activated growth of crystalline ScN films from molecular N2. The findings open a new pathway to ultralow-energy synthesis of crystalline nitride semiconductor layers and beyond.

Synthesis, Theoretical Gaussian Quantum Chemical Calculations, and Spectroscopic Elucidation of N‐(4‐bromophenyl)‐10H‐phenothiazine‐10‐carboxamide

AbstractPhenothiazine derivative N‐(4‐bromophenyl)‐10H‐phenothiazine‐10‐carboxamide (BPC), a novel compound is selected for the present study based on the reported effectiveness of phenothiazine towards neurodegenerative diseases. Synthesis and characterization of BPC are carried out in the present work. To comprehend the electronic and structural aspects of BPC, quantum chemical studies are performed. Computational aspects using the density functional theory method using B3LYP/6–31 G ++(d,p) as a basis set are studied for the geometry optimization of the molecule. To analyze the reactivity, stability, and intramolecular interactions of the compound frontier orbital molecular analysis, molecular electrostatic potential distribution, and Fukui function are implemented. Calculations have been made to determine the electrophilic and nucleophilic descriptors of the title compounds by Fukui function evaluations on atomic charges. To visualize and quantify the localization of electrons and molecular orbitals in the molecule, electron localization function, localized orbital locator analysis and orbital localization analysis are carried out for a better understanding of chemical bonding. Basin Analysis is used for analysis of the nature of chemical bonds and interactions. To understand bond strengths, hyperconjugation, and reactivity natural bond orbital analysis is performed.

An efficient deep learning approach for ultimate bond strength estimations of corroded bar and concrete

Abstract The corrosion behavior of the reinforced concrete structure depends heavily on the interfacial bond behavior between steel and concrete. Over the years, the deterioration of integrated reinforced steel has weakened this bond and potentially led to structural problems. Conventional methods of bond strength evaluation, such as pullout and bond beam tests, is frequently intrusive and tedious. Therefore, there is a growing need for non-intrusive, effective, and reliable forecasting algorithms capable of assessing bond deterioration caused by corrosion. Traditional algorithms for predicting bond strength make it difficult to capture the complex nature of steel-concrete bonds. The present study proposes two different deep learning algorithms, i.e., convolutional neural networks (CNN) and long short-term memory (LSTM), for predicting maximum bond strength in the presence of corrosion. The predictive model is based on a comprehensive dataset comprising 218 datasets from previous studies encompassing diverse input and output variables for predicting the models. The models were trained and tested using the given data to improve early predictions of corrosion-induced bond degradations. The predictive model’s effectiveness was assessed by applying various performance metrics. From this study, the CNN model exhibits higher accuracy and efficiency with mean absolute error, root mean square error, and mean absolute percentage error of 0.25, 0.28, and 95.72, respectively, for predicting ultimate bond strength estimations. The findings of this study provide an accurate and robust prediction model to improve the reliability and safety of the concrete structure by enhancing the residual load-bearing capacity of the concrete structure that has undergone corrosion.

Construction of Highly Porous and Robust Hydrogen-Bonded Organic Framework for High-Capacity Clean Energy Gas Storage.

Development of highly porous and robust hydrogen-bonded organic frameworks (HOFs) for high-pressure methane and hydrogen storage remains a grand challenge due to the fragile nature of hydrogen bonds. Herein, we report a strategy of constructing the double-walled framework to target highly porous and robust HOF (ZJU-HOF-5a) for extraordinary CH4 and H2 storage. ZJU-HOF-5a features a minimized twofold interpenetration with double-walled structure, in which multiple supramolecular interactions are existed between the interpenetrated walls. This structural configuration can notably enhance the framework robustness while maintaining its high porosity, affording one of the highest gravimetric and volumetric surface areas of 3102 m2 g-1 and 1976 m2 cm-3 among the reported HOFs so far. ZJU-HOF-5a thus exhibits an extremely high volumetric H2 uptake of 43.6 g L-1 at 77 K/100 bar and working capacity of 41.3 g L-1 under combined swing conditions (77 K/100 bar→160 K/5 bar), and also impressive methane storage performance with a 5-100 bar working capacity of 187 (or 159) cm3 (STP) cm-3 at 270 K (or 296 K), outperforming most of the reported porous organic materials. Single-crystal X-ray diffraction studies on CH4-loaded ZJU-HOF-5a reveal that abundant supramolecular binding sites combined with ultrahigh porosities account for its high CH4 storage capacities. Combined with high stability, super-hydrophobicity, and easy recovery, ZJU-HOF-5a is placed among the most promising materials for H2 and CH4 storage applications.

Exceptionally Short Tetracoordinated Carbon-Halogen Bonds in Hexafluorodihalocubanes.

Molecules that contain bonds whose length significantly deviates from the average are of interest in the context of understanding the nature and limits of the chemical bonds. However, it is difficult to disentangle the individual contributions of the multiple factors that give rise to such bond-length deviations as reports on such molecules remain scarce. In the present study, we have succeeded in synthesizing hexafluorodihalocubanes of the type C8F6X2 (2) (X = Cl (2Cl), Br (2Br), I (2I)), which represent a new series of molecules with unusual C(sp3)-halogen bonds. The C(sp3)-halogen bonds of 2Cl, 2Br, and 2I, determined via single-crystal X-ray diffraction analysis, are approximately 0.07-0.09 Å shorter than typical C(sp3)-halogen bonds. In particular, the carbon-iodine bonds of 2I are the shortest C(sp3)-I bonds reported to date. The solution-state structures and electronic states of the C(sp3)-halogen bonds in these hexafluorodihalocubanes were analyzed by X-ray absorption spectroscopy, which revealed detailed information on the length of these C(sp3)-halogen bonds in solution and the solid state as well as on the electron-deficient nature of 2. Detailed theoretical calculations and a comparison with halotrinitromethanes (1), which represent another series of molecules with shortened C(sp3)-halogen bonds, revealed that the factors responsible for the shortening of the C(sp3)-halogen bond vary among the different C(sp3)-halogen bonds, i.e., for C(sp3)-Cl and C(sp3)-Br, the s-character and hyperconjugation effects predominate, whereas for C(sp3)-I, the interatomic Coulombic interaction effect prevails.

Integrated Monomer Synthesis and Framework Assembly: Achieving Isoreticular Modulation of Hydrogen‐Bonded Organic Frameworks

Systematic construction of isoreticular hydrogen‐bonded organic frameworks (HOFs) promises tailored material properties crucial for diverse applications, yet is challenging due to the weak, flexible, and non‐directional nature of hydrogen bonds. Herein, we develop an “integrated monomer synthesis‐framework assembly” (ISA) methodology for constructing a series of isoreticular HOFs. Unlike traditional methods where monomers are first synthesized and then assembled into HOFs, the ISA system employs dicyandiamide rigid hydrogen‐bonded hexameric clusters as connecting nodes to covalently react with planarized C3‐symmetric cyano‐precursors (C3‐CPs) to generate diaminotriazine (DAT) monomers, while simultaneously inducing the directional assembly into isoreticular (6,3)‐net hcb topological DAT‐C6‐HOFs. The pore sizes and microenvironments of the resulting DAT‐C6‐HOFs can be precisely tuned by varying the structural modulation (length and steric hindrance) of the π‐bridge on C3‐CPs, enabling highly selective sensing towards perfluorooctanoic acid over other homologous molecules, that are difficult to be separated and detected by chromatography. Overall, the ISA methodology facilitates the scalable creation of families of isostructural HOFs and provides a customized structural platform for investigating factors beyond topology that impact the capturing, releasing, and responding to guest molecules.

Integrated Monomer Synthesis and Framework Assembly: Achieving Isoreticular Modulation of Hydrogen-Bonded Organic Frameworks.

Systematic construction of isoreticular hydrogen-bonded organic frameworks (HOFs) promises tailored material properties crucial for diverse applications, yet is challenging due to the weak, flexible, and non-directional nature of hydrogen bonds. Herein, we develop an "integrated monomer synthesis-framework assembly" (ISA) methodology for constructing a series of isoreticular HOFs. Unlike traditional methods where monomers are first synthesized and then assembled into HOFs, the ISA system employs dicyandiamide rigid hydrogen-bonded hexameric clusters as connecting nodes to covalently react with planarized C3-symmetric cyano-precursors (C3-CPs) to generate diaminotriazine (DAT) monomers, while simultaneously inducing the directional assembly into isoreticular (6,3)-net hcb topological DAT-C6-HOFs. The pore sizes and microenvironments of the resulting DAT-C6-HOFs can be precisely tuned by varying the structural modulation (length and steric hindrance) of the π-bridge on C3-CPs, enabling highly selective sensing towards perfluorooctanoic acid over other homologous molecules, that are difficult to be separated and detected by chromatography. Overall, the ISA methodology facilitates the scalable creation of families of isostructural HOFs and provides a customized structural platform for investigating factors beyond topology that impact the capturing, releasing, and responding to guest molecules.

Utilization of Hypervalent Bonds as a Novel Strategy for Manipulating Energy Levels of π‐Conjugated Systems

AbstractThe unique optical properties created by the combination of azobenzene‐based π‐conjugated systems and hypervalent bonds are summarized. The hypervalent bond, a polarized three‐center four‐electron (3c−4e) bond, simultaneously provides electron‐donating and ‐withdrawing effects to the directly attached π‐conjugated system. The resulting hypervalent compounds have a dramatically narrow energy gap showing near‐infrared (NIR) emission despite the limited size of π‐conjugated systems. In addition, the hypervalent compounds also exhibit stimuli‐responsive chromism through the reversible coordination‐number shift of the central main‐group elements in both crystals and π‐conjugated polymer films. We also explain that the nature of hypervalent bonds depends on the element type, which is particularly effective in bringing out the properties of heavy elements. In this review, we describe that the use of hypervalent bonds is a novel strategy not only for manipulating the energy levels of the π‐conjugated system but also for developing a variety of functional materials based on the newly rising properties from hypervalent element.

Tuning Antioxidant Function through Dynamic Design of Chitosan-Based Hydrogels.

Dynamic chitosan-based hydrogels with enhanced antioxidant activity were synthesized through the formation of reversible imine linkages with 5-methoxy-salicylaldehyde. These hydrogels exhibited a porous structure and swelling capacity, influenced by the crosslinking degree, as confirmed by SEM and POM analysis. The dynamic nature of the imine bonds was characterized through NMR, swelling studies in various media, and aldehyde release measurements. The hydrogels demonstrated significantly improved antioxidant activity compared to unmodified chitosan, as evaluated by the DPPH method. This research highlights the potential of developing pH-responsive chitosan-based hydrogels for a wide range of biomedical applications.

Electron Density and Molecular Orbital Analyses of the Nature of Bonding in the η3-CCH Agostic Rhodium Complexes Preceding the C-C and C-H Bond Cleavages.

In our recent work, we revisited C-H and C-C bond activation in rhodium (I) complexes of pincer ligands PCP, PCN, PCO, POCOP, and SCS. Our findings indicated that an η3-Csp2Csp3H agostic intermediate acts as a common precursor to both C-C and C-H bond activation in these systems. We explore the electronic structure and bonding nature of these precleavage complexes using electron density and molecular orbital analyses. Using NBO, IBO, and ESI-3D methods, the bonding in the η3-CCH agostic moiety is depicted by two three-center agostic bonds: Rh-Csp2-Csp3 and Rh-Csp3-H, with all three atoms datively bound to Rh(I). IBO analysis specifically highlights the involvement of three orbitals (CC→Rh and CH→Rh σ donation, plus Rh→CCH π backdonation) in both C-C and C-H bond cleavages. NCIPLOT and QTAIM analyses highlight anagostic (Rh-H) or β-agostic (Rh-Csp2-H) interactions and the absence of Rh-Csp3 interactions. QTAIM molecular graphs suggest bond path instability under dynamic conditions due to the nearness of line and ring critical points. Several low-frequency and low-force vibrational modes interconvert various bonding patterns, reinforcing the dynamic η3-CCH agostic nature. The kinetic preference for C-H bond breaking is attributed to the smaller reduced mass of C-H vibrations compared to C-C vibrations.

Exploring the activation potential of heme for 2,4-dichlorophenol, 2,4,6-trichlorophenol, and pentachlorophenol

The presence of chlorophenols in water poses a significant threat to human health and the environment. In response to this issue, a study was undertaken to evaluate the catalytic capabilities of chlorinated Heme towards common chlorophenols present in water, such as 2,4-dichlorophenol, 2,4,6-trichlorophenol, and pentachlorophenol. The study employed the B3LYP method, a sophisticated computational technique within density functional theory, to investigate the molecular interactions and transformations involved. It scrutinized structural parameters, Wiberg Bond Indices, which offer insights into the strength and nature of chemical bonds, along with spectroscopic data including infrared vibrational spectra, ultraviolet-visible absorption spectra, and molecular fluorescence spectra. Furthermore, the research analyzed molecular binding energies and orbital energy levels before and after the formation of complexes between Heme and the targeted chlorophenols. The findings indicate that Heme displays a notable activation characteristic towards these chlorophenols. This suggests that Heme could act as an effective catalyst in the degradation of chlorophenols in water, presenting a novel approach to water purification. The theoretical insights derived from this study are invaluable, potentially guiding the development of more efficient catalytic systems for treating chlorophenol-contaminated water, thereby reducing the environmental and health risks associated with these hazardous compounds.

Rethinking polyiodides: the role of electron-deficient multicenter bonds.

Despite a bicentennial history, the interest in polyiodides and related systems still flourishes. The chemical puzzle provided by the intricate nature of chemical bonding in these polyanions remains challenging these days. The advent of the halogen bond and the spreading interest in supramolecular interactions of halogen-based systems promoted further recent interest. Research in the area of materials, where local bonding details eventually result in desired macroscopic properties, provided a further boost. Herein, we illustrate the consequences of contemplating a different bonding scheme for polyiodides, one making explicit use of electron-deficient multicenter bonds (EDMBs), an emerging concept in this area. We present a reinterpretation of polyiodide bonding using a revised approach to the Lewis dot formulas, leading to a clearer pen-and-paper understanding of their bonding. The model is general and can be applied to other related problems (here polyiodonium cations, and other homo- and hetero-polyhalides). Our alternative narrative has a few interesting consequences on several traditional and currently hot topics, including the nature of basic building blocks for polyiodides, hypervalency vs. hypercoordination, the distinction between covalent bonds and supramolecular interactions, and the nature of secondary and halogen bonds.

Band Structure Engineering in 2D Metal-Organic Frameworks.

The design of 2D metal-organic frameworks (2D MOFs) takes advantage of the combination of the diverse electronic properties of simple organic ligands with different transition metal (TM) centers. The strong directional nature of the coordinative bonds is the basis for the structural stability and the periodic arrangement of the TM cores in these architectures. Here, direct and clear evidence that 2D MOFs exhibit intriguing energy-dispersive electronic bands with a hybrid character and distinct magnetic properties in the metal cores, resulting from the interactions between the TM electronic levels and the organic ligand π-molecular orbitals, is reported. Importantly, a method to effectively tune both the electronic structure of 2D MOFs and the magnetic properties of the metal cores by exploiting the electronic structure of distinct TMs is presented. Consequently, the ionization potential characteristic of selected TMs, particularly the relative energy position and symmetry of the 3d states, can be used to strategically engineer bands within specific metal-organic frameworks. These findings not only provide a rationale for band structure engineering in 2D MOFs but also offer promising opportunities for advanced material design.

Fluxional halogen bonds in linear complexes of tetrafluorodiiodobenzene with dinitrobenzene.

The fluxional nature of halogen bonds (XBs) in small molecular clusters, supramolecules, and molecular crystals has received considerable attention in recent years. In this work, based on extensive density-functional theory calculations and detailed electrostatic potential (ESP), natural bonding orbital (NBO), non-covalent interactions-reduced density gradient (NCI-RDG), and quantum theory of atoms in molecules (QTAIM) analyses, we unveil the existence of fluxional halogen bonds (FXBs) in a series of linear (IC6F4I)m(OONC6H4NOO)n (m + n = 2-5) complexes of tetrafluorodiiodobenzene with dinitrobenzene which appear to be similar to the previously reported fluxional hydrogen bonds (FHBs) in small water clusters (H2O)n (n = 2-6). The obtained fluxional mechanisms involve one FXB in the systems which fluctuates reversibly between two linear CI···O XBs in the ground states (GS and GS') via a bifurcated CI O2N van der Waals interaction in the transition state (TS). The cohesive energies (Ecoh) of these complexes with up to four XBs exhibit an almost perfect linear relationship with the numbers of XBs in the systems, with the average calculated halogen bond energy of Ecoh/XB = 3.48 kcal·mol-1 in the ground states which appears to be about 55% of the average calculated hydrogen bond energy (Ecoh/HB = 6.28 kcal·mol-1) in small water clusters.

Semiconductor-metal transition in TlPbF3 under isotropic pressure and its impact on optical, elastic and mechanical properties: a DFT computation with HSE06

This research aims to comprehensively evaluate the structure, elasticity, mechanics, anisotropy, electrical properties, and optical attributes of TlPbF3 at pressures from 0 to 60 GPa. A cubic structure of the material remains same without any phase changes, but there is a reduction in the lattice parameters. The material is determined to be mechanically secure by doing calculations on a variety of mechanical and elastic characteristics, including bulk, shear, and Young’s modulus, stiff, and not particularly flexible. It also shows a significant resistance to shear force. The material’s ability to withstand high pressures, its metallic bond nature, and ductility have been shown by the Kleinman’s parameter, Poisson’s ratio, Cauchy pressure, and Pugh ratio. Anisotropy can be confirmed by activating specific anisotropy factors. When we consider the electronic band structure, we observe a transition from a broad gap in the band (3.719 eV) comparable with a small band distance (0.65 eV), and converts to a metal (0 eV). To explore this, we have estimated the total, partial and elemental partial density of states. Additionally, we have computed the real and imaginary functions of dielectric, absorption factor, refractive index, extinction coefficient, loss function, reflectivity and real/imaginary conductivity to assess the material’s applicability. As pressure is applied, the static values of ε1(ω) and n(ω) increase. This material is also well-suited for optoelectronic devices due to its high conductivity, reflectivity, absorption, and refractive index.

An extensive inquisition on the impact of modifier oxides over the luminescent properties of Eu3+ embedded Li-Al tri-former glasses for photonic applications

A novel, tri-former glasses with the composition 45B2O3+12P2O5+8SiO2+3Al2O3+10LiF+20MO+1Eu2O3 with varying metal oxides have been fabricated following the melt-quenching technique. The absorption, luminescence and radiative decay measurements were carried out, and the specific colour emitted by the glass sample was determined employing the CIE chromaticity diagram. While monitoring the excitation at 393 nm, luminescence spectra of all the glass samples exhibit red emission pertaining to the 5D0→7F2 transition at around 615 nm. The local geometry around the Eu3+ ions site and the nature of the Rare Earth ion-ligand bond have been analyzed employing Judd-Ofelt theory and the R/O ratio spectral parameter. The intensity parameters follows the trend as Ω2 > Ω4 > Ω6 and the results are co-related well with the R/O ratio spectral parameter values. Radiative properties such as σPE, βR and AR of every glass in the present series possess higher values, and the FWHM exhibits lower value, indicating the potentiality of the BPSAEu:M glasses for lasing applications. Among the prepared samples, BPSAEu:Ba glass exhibit higher values for σPE and AR as 42.3 × 10−22 cm2 and 641.71 s−1 respectively which are apt for laser applications. The quantum yield pertaining to the 5D0→7F2 transition exhibit more than 65 % for all the samples and particularly Barium oxide incorporated glass BPSAEu:Ba exhibits 84 %. The present study suggests that BPASEu:Ba glass is a promising luminescent material for photonic/LED applications.

Programming Hydrogen Bonds for Reversible Elastic‐Plastic Phase Transition in a Conductive Stretchable Hydrogel Actuator with Rapid Ultra‐High‐Density Energy Conversion and Multiple Sensory Properties

AbstractSmart hydrogels have recently garnered significant attention in the fields of actuators, human‐machine interaction, and soft robotics. However, when constructing large‐scale actuated systems, they usually exhibit limited actuation forces (≈2 kPa) and actuation speeds. Drawing inspiration from hairspring energy conversion mechanism, an elasticity‐plasticity‐controllable composite hydrogel (PCTA) with robust contraction capabilities is developed. By precisely manipulating intermolecular and intramolecular hydrogen‐bonding interactions, the material's elasticity and plasticity can be programmed to facilitate efficient energy storage and release. The proposed mechanism enables rapid generation of high contraction forces (900 kPa) at ultra‐high working densities (0.96 MJ m−3). Molecular dynamics simulations reveal that modifications in the number and nature of hydrogen bonds lead to a distinct elastic‐plastic transition in hydrogels. Furthermore, the conductive PCTA hydrogel exhibits multimodal sensing capabilities including stretchable strain sensing with a wide sensing range (1–200%), fast response time (180 ms), and excellent linearity of the output signal. Moreover, it demonstrates exceptional temperature and humidity sensing capabilities with high detection accuracy. The strong actuation power and real‐time sensory feedback from the composite hydrogels are expected to inspire novel flexible driving materials and intelligent sensing systems.

Interpersonal Relationships in Organizations: Building Better Pipes and Looking Through Prisms

In this review, we attempt to make sense of the broad, complex, incoherent, fascinating yet frustrating literatures that implicate interpersonal relationships in organizations by focusing on how relationships are treated and what relationships do for organizations and the people therein. We leverage the existing literature to push the study of interpersonal relationships in organizations in three ways. First, we conceptualize relationships in ways that are deeper than are typically studied, in terms of the nature of interpersonal bonds, the trajectory of relationships, and how relationships are measured. Second, we build on multilevel research that demonstrates how (top-down) organization-level processes and relational systems impact dyadic relationships and associated outcomes, and how (bottom-up) those same relationships implicate organizational processes and outcomes. Third, we realize the potential of viewing relationships not just as pipes for the direct transmission of knowledge and socioemotional support but as prisms for studying indirect processes of attention and interpretation.

Comprehensive computational and pharmacokinetic investigation of an amide derivative (C34H34N8O4S2) as a potential drug candidate for tuberculosis: Unraveling structural analysis and reactivity descriptors

Despite the early success of tuberculosis combination therapies, which have high cure rates and low relapse rates, drug-resistant strains of Mycobacterium tuberculosis have continued to emerge in both high- and low-incidence regions. This has made the exploration of antitubercular compounds highly important; thus, the present study explored the antitubercular activities of amide derivatives (BTPs). This research utilized computational techniques, particularly DFT at the ωB97XD/6–311++g(2d,2p) level of theory, to explore various aspects of a chemical compound, including the nature of chemical bonds and intra/intermolecular bonding analysis. The antitubercular activities of the investigated compounds were assessed through pharmacokinetics and molecular docking studies. This study reported substantial findings, beginning with high energy gaps of 8.072 eV, 8.074 eV, 7.954 eV, and 8.0736 eV for ACE, DMSO, gas, and water, respectively, defining the stability of the investigated compound. Pharmacokinetic studies revealed that carcinogenicity, hepatotoxicity, cytotoxicity, mutagenicity, and immunogenicity were all predicted to be inactive, with probabilities of P = 0.57, P = 0.97, P = 0.78, P = 0.85, and P = 0.99, respectively. Furthermore, molecular docking studies revealed that the interaction of the compound with the EmbC receptor (PDB ID: 3PTY) resulted in a good binding affinity of −7.0 kcal/mol with six (6) hydrogen bonds, suggesting that it is a potential candidate antitubercular compound. Therefore, the amide derivatives studied herein are recommended for exploration, particularly in in vitro and in vivo analyses.