Maximum Hardness Principle Research Articles

IR spectra simulations by anharmonic DFT and CDFT-saturated and unsaturated fatty acids of Siberian sturgeon (Acipenser baerii Brandt,1869)

The Siberian sturgeon is one of the most remarkable species in the field of aquatic biology which also has ecological importance, commercial significance, and nutritional characteristics. The purpose of this study is to determine the fatty acid content of different organs of Siberian sturgeon through both theoretical and experimental techniques to compare oxidative stability of the samples in terms of fatty acid profile. For this purpose, the fatty acid content of flesh, brain, caviar and liver of sturgeon was determined by gas chromatography and the middle infrared spectra of tissues were collected by an infrared spectrofotometer. The fatty acid content of samples was also computed by anharmonic DFT and CDFT calculations using IR spectra. Oleic acid was the most abundant fatty acid in all tissues. All tissues accumulated by docosahexanoic, eicosapentanoic and linolenic acids. The PCA model was able to classified the tissues with respect to fatty acid contents. Comprehensive anharmonic DFT calculations were performed to better understand the fatty acid of samples at the atomistic level and to predict the spectra of more complex food samples with varying fatty acid compositions. Oxidative stabilities of fatty acids were also investigated through Conceptual DFT based computations. Maximum Hardness and Minimum Electrophilicity Principles accurately predicted saturated and unsaturated fatty acids of sturgeon as the experimental data revealed.

Geometry, vibrations and torsional potential of 1-phenyl naphthalene: A combined ab-initio and experimental study

The torsional potential, conformations and transition state (TS) of 1-phenylnaphthalene (1PN) in S0 are computed through density functional theory (DFT), Hartree- Fock (HF) and MP2 methods. The global minimum shows the two rings are oriented at 580 ± 40. Discrepancies are observed in the HF method, consistent with earlier observations. The torsional potential energy curve (PEC) starts to deviate from its periodic form as the rings approach towards planarity. The necessary corrections to the torsional potential are discussed and a potential energy surface (PES) is drawn. The phenyl torsion in 1PN are compared with some analogous molecules in detail. IRC calculations identify the transition region and show the pathway from TS to the global minimum. Experimentally observed FT-IR and Raman spectra corroborate well with the computed ones. The low-frequency torsional motion appears at 48 cm−1 in Raman spectrum. Benzene and naphthalene ring modes are identified and assigned. HOMO and LUMO show the electronic excitation predominantly is π→π* in nature. Maximum hardness principle and minimum electrophilicity principles are discussed here. Electrostatic potential surface identifies the regions where intermolecular interactions will be the strongest.

A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion

Iron is one of the widely used metals in industry. For that reason, the prevention of the corrosion of such metals via new designed inhibitor systems is among the interest of corrosion scientists. In the present paper, we investigated the corrosion inhibition performance of 2-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy) benzaldehyde (A), 4-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy) benzaldehyde (B), 4-((4-nitrophenoxy) methyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole (C), 4-methyl-7-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy)-2H-chromen-2-one (D) against iron corrosion. For the mentioned inhibitor systems, important reactivity descriptors like frontier orbital energies, chemical potential, electronegativity, hardness, softness, polarizability, dipole moment, back-donation energy, electrophilicity, electroaccepting power and electrodonating power were calculated and discussed. Calculations were repeated using various methods and basis sets in different phases. The chemical reactivities of the inhibitors were predicted in the light of well-known electronic structure rules like Maximum Hardness and Minimum Polarizability Principles. The obtained data showed that the best corrosion inhibitor among them is molecule D while the most stable molecule is molecule C. The theoretical data support the experimental observations.

Molecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigation

ABSTRACT In many studies published in recent years, corrosion scientists proved that various drug molecules can exhibit high inhibition performance against the corrosion of metal surfaces and alloys. This study presents the adsorption behaviour and inhibition mechanism of Omeprazole and Tinidazole on steel surface in gas phase and aqueous acidic conditions using quantum chemical calculations and molecular dynamics simulations. Well-known quantum chemical parameters such as EHOMO, ELUMO, energy gaps, dipole moment, global hardness, softness, electrophilicity, electrodonating power, electroaccepting power and the fraction of electron transfer, were calculated to understand the corrosion inhibition properties and interactions with the steel surface of the studied molecules. Fukui indices analysis was performed to identify the local reactivities of the molecules. Additionally, Monte Carlo simulations were used to determine the optimal adsorption configuration of the inhibitors onto a Fe (1 1 0) surface. The study's findings provide valuable insights into preventing corrosion of steel surfaces in aqueous acidic environments. The theoretical data obtained was evaluated in terms of Maximum Hardness, Minimum Polarizability and Minimum Electrophilicity Principles.

Cyclocondensation of 3,4-diaminobenzophenone with glyoxal: Synthesis, X-ray structure, density functional theory calculation and molecular docking studies

7-benzoyl quinoxaline (BQ) was synthesized by the cyclocondensation of 3,4-diaminobenzophenone with glyoxal. BQ was characterized using elemental analysis (C, H, N), FT‐IR, 1H NMR and UV–Visible spectral studies. The crystal structure of BQ was solved by single crystal X-ray diffraction method. Chemical reactivity analysis of the newly synthesized molecule was made with the help of well-known quantum chemical descriptors like hardness, chemical potential, first and second electrophilicity indexes and electronic structure rules like Maximum Hardness Principle of Conceptual Density Functional Theory (CDFT). The results of CDFT based calculations showed that this new molecule is stable and can act a good electron acceptor. Molecular docking studies, providing valuable insights into the biological activity of the novel molecule, highlighted its potential to showcase promising therapeutic characteristics against commonly occurring cancer types. This encouraging behavior will be further validated through upcoming anti-proliferative studies, aiming to confirm its efficacy in combating cancerous cell growth and proliferation.

Atoms-In-Molecules' Faces of Chemical Hardness by Conceptual Density Functional Theory.

The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel, in order to examine the structure-reactivity equalization ansatz between the electronic sharing index and the charge transfer either in the additive or geometrical mean picture of bonding. On the other hand, the maximum hardness principle presents a relation with the chemical stability of the hardness concept. In light of the inverse relation between hardness and polarizability, the minimum polarizability principle has been proposed. Additionally, this review includes important applications of the chemical hardness concept to solid-state chemistry. The mentioned applications support the validity of the electronic structure principles regarding chemical hardness and polarizability in solid-state chemistry.

Exploring the Fe doped borazine system as a promising CFC adsorbent: A DFT study

Adsorption of ozone-depleting chlorofluorocarbons (CFC) over Fe-doped borazine is of major global environmental concern. The first-principles conceptual density functional theory with the B3LYP/LANL2DZ/6-31G* level of theory is used to investigate the nature of CFCs including fluoro, chlorofluoro and hydrofluoro/chloro carbons (CH2FCl, CHF2Cl, CF2Cl2, CF2ClBr, and CF3Cl) adsorption on Fe doped borazine system. Maximum hardness and minimum electrophilicity principles were used to compute global reactivity parameters. According to our calculations, the embedded iron metal atom interacts rather weakly with the fluorine atom in CFC molecules. The adsorption energy, LUMO, HOMO, and density of states (DOS) were calculated using the optimal parameters. All the calculations and analyses denoted that the adsorption of the CFCmolecule on the Fe-doped borazine system occurred due to chemical adsorption and van der Waals interactions.

Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles.

In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation theory. While negative interaction energies can explain reactivity, reactivity is often more simply explained using the “|dμ| big is good” rule or the maximum hardness principle. Expressions for the change in chemical potential (μ) and hardness when two reagents interact are derived. A partial justification for the maximum hardness principle is that the terms that appear in the interaction energy expression often reappear in the expression for the interaction hardness, but with opposite sign.

Investigation of intramolecular hydrogen bonding in naphthoquinone derivatives by quantum chemical calculations

AbstractIntramolecular hydrogen‐bonded naphthoquinone derivatives are investigated using both DFT (density functional theory) and MP2 (Møller–Plesset perturbation theory) method. Three different sets of naphthoquinone derivatives, each set consisting of syn and anti conformers with respect to the substitution by (–OH/–NH2) at peri and para position of the ring, are considered for investigation. In all cases, the syn conformer is found to be energetically more stable compared with the anti conformer. However, the hydrogen bond strength of the anti conformer is found to be more as obtained from NBO (natural bond orbital) analysis and QTAIM (quantum theory of atoms in molecules) theory. The O···H–O interactions are associated with covalent character while O···H–N interactions are noncovalent in nature. The NCI (noncovalent interaction) isosurface clearly indicates the formation of O···H–O and O···H–N intramolecular hydrogen bond. The energy partition analysis indicates electrostatic interaction as the dominant force in stabilizing these systems. The aromaticity calculation by HOMA (harmonic oscillator model of aromaticity) index and Bird index indicate the syn conformer with higher aromaticity compared to the anti conformer. The overall stability of the syn conformers is thus dominated by the aromatic stabilization energy instead of hydrogen bonding energy. The global reactivity descriptors further support the higher stability of the syn conformers according to maximum hardness principle (MHP) and minimum electrophilicity principle (MEP).

On the Prediction of Lattice Energy with the Fukui Potential: Some Supports on Hardness Maximization in Inorganic Solids.

Using perturbation theory within the framework of conceptual density functional theory, we derive a lower bound for the lattice energy of the ionic solids. The main element of the lower bound is the Fukui potential in the nuclei of the molecule corresponding to the unit formula of the solid. Thus, we propose a model to calculate the lattice energy in terms of the Fukui potential. Our method, which is extremely simple, performs well as other methods using the crystal structure information of alkali halide solids. The method proposed here correlates surprisingly well with the experimental data on the lattice energy of a diverse series of solids having even a non-negligible covalent characteristic. Finally, the validity of the maximum hardness principle (MHP) is assessed, showing that in this case, the MHP is limited.

New mixed‐ligand iron(III) complexes containing thiocarbohydrazones: Preparation, characterization, and chemical reactivity analysis through theoretical calculations

Five new mixed ligand Fe(III) complexes, namely, [FeL1(acac)] (L1Fe), [FeL2(acac)] (L2Fe), [FeL3(acac)] (L3Fe), [FeL4(acac)] (L4Fe), and [FeL5(acac)] (L5Fe), were synthesized from the reaction of iron(III) acetylacetonate with [ONS] donor dibasic tridentate symmetrical bisthiocarbohydrazone ligands. Synthesized mixed ligand Fe(III) complexes were characterized with infrared spectra, UV‐Vis spectra, mass spectra, elemental analysis, magnetic susceptibility measurements, and thermogravimetric analysis. The molar conductance measurement in DMF solution confirmed that the complexes are nonelectrolytic. TGA analysis results showed that the thermal stability of the ligands and complexes was high. Antioxidant capacity and free radical scavenging activity of the mixed ligand Fe(III) complexes were investigated using CUPRAC and the DPPH radical scavenging method. Mixed ligand Fe(III) complexes showed higher antioxidant activity than ligands and reference compound. Popular conceptual density functional parameters like hardness, electrophilicity, dipole moment, and chemical potential for new ligands and their Fe(III) complexes were calculated and discussed. Chemical reactivity and stabilities of the studied chemical systems were analyzed with the help of well‐known electronic structure principles like maximum hardness principle (MHP), hard and soft acid–base (HSAB) principle, minimum polarizability principle, and minimum electrophilicity principle. L1Fe, which has the highest chemical hardness value, is the most stable complex according to MHP.

Variation in electrophilicity on electronic excitation

AbstractThe rationality of the minimum electrophilicity principle (MElP) as a companion of minimum polarizability principle and maximum hardness principle is studied for simple diatomic, triatomic, and tetratomic molecules. The applicability is further justified considering organic molecules (e.g., pyrene and acridine yellow) are known for their photophysical properties and accordingly their excited state properties. Single excitation CI (CIS) and time‐dependent density functional theory (TDDFT) are employed to study the excited state reactivity. Two types of excitations, namely vertical and adiabatic, are considered. Processes involving conservation and change in spin multiplicity are included during excitation. The general trend is that the molecules are less electrophilic in the ground state than those in the corresponding excited states. It is found that adiabatic excitation validates the principle even for the triplet ground state molecules undergoing an excitation where spin multiplicity gets altered. The TDDFT method explains the validity of the MElP augmenting the CIS method. This study echoed the MElP during molecular electronic excitation.

Can van der Waals constants be used in the chemical reactivity analysis? A new approach as a support to minimum magnetizability principle

AbstractOne of the most important purposes of theoretical chemists is to derive new, useful, and reliable equations to compute the well‐known parameters like hardness, polarizability, magnetizability, and electrophilicity providing enough hints for the reactivity analysis of the chemical systems. In the derivation of such equations, our research team widely considers the popular electronic structure rules like electronegativity equalization, maximum hardness, minimum polarizability, minimum magnetizability, and minimum electrophilicity principles. Recently, in the light of maximum entropy and minimum magnetizability principles, Kaya and Chattaraj (2021) presented a simple way to calculate their standard absolute entropies (S0298) based on molar diamagnetic susceptibilities (χm) of inorganic ionic systems. In the present paper, a new and useful molar diamagnetic susceptibility calculation method including the use of van der Waals constants (a and b) is introduced. Here, we named this method as Kaya–Şimşek approach. Through the relations between molar diamagnetic susceptibility and van der Waals constants, we can easily predict the magnetic susceptibility of molecules that their magnetic susceptibilities are unknown. The results of the equations derived are quite close to experimentally reported data. The analyses made proved that van der Waals constants can be considered as chemical reactivity descriptors. We propose that in stable states, van der Waals constants are minimized. The validity of minimum magnetizability principle is supported with solid evidences.

Kaya's composite descriptor and Maximum Composite Hardness Rule for chemical reactions

Within the framework of Maximum Hardness and Minimum Polarizability Principles and as compatible with Jenkins Volume Based Thermodynamics approach, Kaya and coworkers calculated the lattice energies of inorganic ionic crystals using their ηM/Vm1/3 ratio (here ηM and Vm represent the chemical hardness and molar volume of any molecule, respectively). This ratio is called as Kaya's composite descriptor. It is apparent that Kaya's composite descriptor can be considered in the analysis of the chemical stability of compounds and the directions of chemical reactions. In a recent paper, Szentpaly, Kaya and Karakuş proposed Maximum Composite Hardness Rule for solid state double exchange reactions. To see the validity in other reaction types also of Kaya's composite descriptor and Maximum Composite Hardness Rule, twenty-eight chemical reactions including especially organic molecules were investigated. Reactivity descriptors such as chemical hardness, molar volume, polarizability regarding reactants and products putting in an appearance were calculated at B3LYP/6-31++g (d, p) calculation level with the help of computational chemistry tools. The result showed that instead of using separately the chemical hardness, polarizability and molar volume concepts, the use of Kaya chemical reactivity approach will be more useful to predict whether the reactions are exothermic or endothermic. It can be concluded from here that new composite descriptors should be derived and used for the accurate prediction of the reactivities of the chemical systems.

Spectral, thermal and DFT studies of novel nickel(II) complexes of 2-benzoylpyridine-N4-methyl-3- thiosemicarbazone: Crystal structure of a square planar azido-nickel(II) complex

Novel six Ni(II) complexes of an NNS donor 2-benzoylpyridine-N4-methyl-3- thiosemicarbazone(HL) are synthesized and characterized. Various physicochemical techniques are applied for the study of the coordination behavior of the thiosemicarbazone to the nickel center. In all the complexes, thiosemicarbazone is coordinated in the thiolate form. A four coordinated Ni(II) complex [NiLN3] is crystallized and its molecular and crystal structures are determined by single-crystal X-ray crystallography. Single-crystal XRD reveals that the complex got crystallized in the monoclinic space group P21/n and nickel(II) has a square planar environment. Intramolecular hydrogen bonding interactions make the complex more rigid and in the crystal lattice, the intermolecular hydrogen bonding interactions generate a supramolecular 1 D chain. The chemical reactivity behavior of the HL and six Ni(II) complexes was evaluated with the CAM-B3LYP quantum chemical calculations. The validity of electronic structure principles like Maximum Hardness, Minimum Polarizability, and Minimum Electrophilicity Principle in the study is discussed.

Study of the conformations and tautomerisation pathway in (Z)-4-(hydroxypropyl) isochroman-1, 3‑dione: Analysis through energy, vibrational signatures and hardness profiles

• Tautomerisation pathways in (Z)−4-(hydroxypropyl) isochroman-1, 3‑dione are identified. • Several conformers are identified for both tautomers. • The role of substituents in the tautomerisation process in AICs is explored. • Maximum hardness principle and minimum electrophilicity principles are studied extensively. • Crystal structure data and FT-IR spectra corroborate our computational results. This article thoroughly probes the interconnectivity between all the conformations/configurations and the tautomerisation pathway in ( Z )-4-(hydroxypropyl) isochroman-1, 3‑dione (PIC) both in S 0 and S 1 states. The crystal structure data corroborates our computational results done with DFT and MP2 methods utilizing various basis sets. The tautomers are separated by 2.5 ± 0.3 kcal/mole in S 0 . The comparison of potential energy curves of close analogues shows that the inertia of the substituted functional groups (here C 2 H 5 ) plays a significant role in the proton transfer process. Intrinsic Reaction Coordinate (IRC) and frequency computations locate the transitions states (TS) in S 0 .The transition region in the tautomerisation pathway is clearly marked with the evaluation of reaction force and force constants. The excited state computations with CIS and TDDFT methods show some inconsistency regarding the relative energies of the tautomers. Maximum hardness principle (MHP) and minimum electrophilicity principle (MEP) are applied in this case. The frontier molecular orbitals in both the tautomers confirms the S 0 →S 1 transition as π-π* in nature. The plot of the difference in electron densities between S 0 and S 1 states in both the tautomers hint at the photophysical processes occurring on excitation. The vibrational signatures are detected and characteristic spectral lines and their relative intensities are discussed. The strong C = O stretching vibration appearing at 1740 cm −1 in the observed FT-IR spectra is computed to be at 1757 cm −1 confirming our assertion of PIC as a minimum energy tautomer.

Synthesis, single crystal structures, DFT and in vitro anti oxidant superoxide dismutase studies of copper(II) complexes derived from the di-(2-picolyl)amine and co-ligands: Promising antioxidants

Three new copper(II) complexes, [Cu(DPA)(ClO4)2(H2O)]MAP 1, [Cu(DPA)(ImH)(ClO4)2] 2 and [Cu2(DPA)2(2COO−)(ClO4)2]H2O 3 (where, DPA = di-(2-picolyl)amine, MPA = 2-methoxyacetophenone, ImH = Imidazole and 2COO− = oxalate anion), have been synthesized and characterized using various physico-chemical techniques. DPA is a tridentate ligand with NNN donors atoms and imidazole is a monodentate ligand whereas, oxalate anion is a bridging ligand. Single crystal X-ray analysis reveals that 1–3 are neutral complexes. The X-band Epr spectral study in polycrystalline at RT and in DMSO solution at LNT have been analyzed. To examine the stability of complexes, density functional theory (DFT) calculations were performed. The obtained quantum chemical parameters like electron affinity, ionization potential, electronegativity, electrophilicity and global hardness and softness were discussed within the frame work of electronic structures and principles known as maximum hardness, minimum polarizability and minimum electrophilicity principles. Hirshfeld surface analysis showed that the supramolecular structures of the complexes 1–3 is stabilized mainly by CH⋯π, lp⋯π and various hydrogen bonding intermolecular interactions. Complex 3 shows ferromagnetic interaction, with J = +1.5 cm−1, due to perchlorate bridging anion complex. Cyclic voltammetry (CV) and differential pulse voltammetry (DPV) support the electrochemical features of these complexes. The Hirshfeld surface analysis exhibited short-range forces of the hydrogen bonds in all studied complexes. In addition, antioxidant superoxide dismutase activity measurements of these complexes were also performed and discussed. The increased SOD activity of 1 can be assigned due to presence of labile coordinated water molecule. The results of SOD activity reveal that the coordination geometries have significant effect on the SOD catalytic activity.

Conformational Landscape and Tautomerisation in (Z)-4-(hydroxymethylene) isochroman-1,3-dione: Analysis through Energy and Hardness profiles

• Tautomerisation pathways in ( Z )-4-(hydroxymethylene) isochroman -1,3-dione are identified in S 0 and S 1 . • Several conformers are distinguished for both tautomers. • The variation of reaction force and force constants are studied and transition region is characterized. • Maximum Hardness Principle and Minimum Electrophilicity Principles are studied both in S 0 and S 1 . ( Z )-4-(hydroxymethylene) isochroman-1,3-dione (HIC) and 3-hydroxy-1-oxoisochroman-4-carbaldehyde (HOC) exhibits a number of conformers. Out of these, we are primarily interested on the one showing tautomerisation between them through the migration of H atom. The tautomerisation reactions are theoretically characterized by DFT and ab-initio calculations in S 0 and by CIS and TDDFT calculations in S 1 . All the computational techniques confirm the HIC to be the most stable conformer as well as tautomer in S 0 . In S 1 state, TDDFT computations hint at HOC and CIS indicates HIC as the minimum with an energy difference of 1-2 kcal/mole between the tautomers. All the conformers/configurations and the transition state structures are identified and respective potential energy curves connecting these structures are drawn in S 0 . IRC calculations in S 0 and S 1 show the evolution from HIC to HOC form and vice versa through the transition state. The energy difference between the tautomers is less in S 1 indicating larger probability of intramolecular proton transfer in S 1 than in S 0 . The vibrational signatures are identified and all the modes are assigned in S 0 . Electron distribution in HOMO and LUMO are calculated and interpreted for both the forms. The energy and hardness profiles are opposite to each other, verifying the principle of maximum hardness for all the structures in S 0 . The minimum electrophilicity principle is followed by the transition state structure only in S 0 , while both the principles are obeyed in S 1 . The electron density difference plots indicate the transfer of charges on excitation.

Quantitative analysis of aromaticity in azines by means of dissected descriptors based on the magnetic criteria

The effect of the systematic replacement of a CH group by an N atom in the aromaticity and stability of a benzene is a question in chemistry that has several answers. In this article we will re-examine the aromaticity using the magnetic criteria through ring current strength (RCS) and NICSzz descriptors dissected in their σ and π contributions at DFT level and the relative stability and ΔEgap of azines at the CCSD(T) level. The results are pragmatic and show that, in effect, the replacement of a CH unit by N atom produces a reduction in aromaticity of azines being less aromatic those with more C-N units. This reduction is small so that systems still present large aromatic behaviour. Additionally, it is shown that there is an influence of the local diatropic currents located in the nitrogen atoms therefore the dissected indicators such as RCSπ and NICSπ,zz(1) are those that best describe the aromaticity in azines. Finally, it is observed a trend between RCS values and ΔEgap at the CCSD(T) level which could be explained using the maximum hardness principle. The systemic replacement causes a reduction in the relative stability of azines, and however, there is no direct relationship with aromaticity since it is necessary to take into account the σ effects.

Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives

Three new unsymmetric isatin bishydrazone compounds; Comp. I, II, III, were synthesized by the condensation of 3,5-dichloro-salicylaldehyde, 3-bromo-5-chloro-salicylaldehyde, and 3,5-dibromo-salicylaldehyde with isatin monohydrazone, respectively. The synthesized compounds were characterized by elemental analysis, 1H-NMR, FT-IR, UV-Vis spectroscopy, and mass spectrometry technique. For studied molecules, chemical parameters like frontier orbital energies, energy gap, electronegativity, chemical potential, chemical hardness, softness, electrophilicity, nucleophilicity, electrodonating power, electroaccepting power, polarizability, and dipole moment were calculated and discussed. Investigating the validity of well-known electronic structure principles like Maximum Hardness, Minimum Polarizability, and Minimum Electrophilicity Principles in the study, it was determined which compound is more stable compared to others. In recent days, a new software having PRIMorDIA name was developed to explore reactivity and electronic structure in large biomolecules by some of the authors of this paper. Molecular docking studies for these newly synthesized molecules were performed using PRIMorDIA software. Considering the intramolecular interactions, NBO analyzes of three bishydrazone derivatives were conducted to evaluate the chemical behavior.