Electronic Chemical Potential Research Articles

Role of charged oxygen vacancies and substrate lattice constraint on structural stability of Ga2O3 polymorphs

The effects of charged oxygen vacancies and substrate lattice constraints on the structural stability of Ga2O3 polymorphs are investigated by means of density functional calculations. We find that regardless of crystal phase doubly positively charge sate (V) is stabilized over the wide range of the electron chemical potential. Furthermore, α phase including becomes the most stable for the vacancy concentration larger than 2.8% and the stabilization of α and κ phases compared to that of the β phase are enhanced by the α-Al2O3(0001) substrate. The results propose one of the physical origins for the growth of the metastable phases in Ga2O3.

Structural analysis and electronic properties of transition metal ions (Ni2+, Fe2+, Mn+ and Co+) with psoralen biomolecule as an anticancer drug

In the current research, the density functional theory (DFT) method is used to investigate the effects of cation-π interaction on complexes formed by psoralen drug with metal cations (Ni2+, Fe2+, Mn+ and Co+). The calculations are performed in the gas phase and the water and carbon tetrachloride (CCl4) solvents. The interactions generated in the complexes are analyzed using the atoms in molecules (AIM) and the natural bond orbital (NBO) approaches. The results indicate that the absolute amount of the binding energy of complexes in the polar solvent is less than the non-polar solvent while in the gas phase it is more than solution. The obtained data also show that with increasing polarity of the solvent, the stabilization energy of the complexes increases. To gain a better insight into the mentioned interactions, the descriptors of chemical reactivity such as energy gap, hardness, softness and electronic chemical potential are also explored. Our findings display that the studied complexes have high chemical stability and low chemical reactivity in the solution relative to the gas phase.

정유를 구성하는 분자들의 특성에 대한 양자화학적 연구

In order to understand the characteristics of molecules constituting essential oil, ab intio calculations were carried out for 18 molecules produced by the Mevalonate biosynthetic pathway. As a result of the calculation, we proposed HOMO and LUMO, which are useful for predicting the site of nucleophilic, electrophilic, and radical reaction. And the nucleophilicity of essential oil molecules calculated by HOMO and LUMO energies was greater than the electrophilicity also. It showed that a good linear relationship between electronic chemical potential and electro accepting power. And we have reported the dipole moment and ㅔpolarizability, which are physical properties of essential oil molecules. In the reaction of molecules constituting essential oil with oxygen, the values ​​of the reaction Gibbs energy were –2814.14kcal/mol ~ -2542.33kcal/mol and the reaction enthalpy ranged -2875.03kcal/mol to -2605.94 kcal/mol. From this, we concluded that the reaction with oxygen occurs spontaneously with work productivity and is an exothermic process. These results will be helpful for future molecular studies of essential oils.

Investigation of Conformational Analysis of (m-Carbamoylphenyl) Boronic Acid Molecules by Theoretical Methods

In this study, the structural parameters, the electronic energy, the dipole moment (μ), the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, the polarizability (α), hyperpolarizability (β) and vibrational frequency of (3-Carbamoylphenyl) boronic acid were calculated at Density Functional Theory (DFT) with B3LYP (Becke 3 Parameter Lee-Yang-Parr) model using the 6-311+(2d,p) basis set in gas phase. Also, using the EHOMO and ELUMO energy values of the molecule, the energy gap (Eg = ELUMO -EHOMO), electronegativity (χ), chemical potential (Pi), chemical hardness (η), softness (σ), ionization energy (I), electron affinity (A), electronic chemical potential (µ), global softness (S) values were calculated according to the literature. Equilibrium state (ground state) energy gap value of the molecule were calculated as 5.59 eV. The dipole moment value of the molecule was calculated as 3.41 Debye by the DFT/B3LYP/6-311+G(2d,p) method. The obtained vibrational wave numbers were scaled with appropriate scale factors and the assigning of these vibrational wavenumbers was made according to the potential energy distribution (PED) using the VEDA 4f program. The approximate geometry of the molecules in three dimensions was drawn in the Gauss View 5.0 molecular imaging program, and all theoretical calculations were used with the Gaussian 09W package program.

Geometric and Electronic Investigations of 2,7-bis((3-(pyridin-2-yl)-1H-pyrazol-1-yl) methyl) naphthalene Using Computational Chemistry

Understanding geometric and electronic characterizations of organic molecules that working as flexible ligands; may helpful to predict their chemical behavior either in solution or solid state when reacted with metal ions. We have investigated bis-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)) ligands using computational chemistry. Disubstitutions in position 2,7-naphthyl based ligand; as linker between bis(3-(pyridin-2-yl)-1H-pyrazol-1-yl)) units is our molecule of investigation. HyperChem (V.8) software, semi-empirical, AM1 were used as methods of calculations. Some thermo-physical properties have been calculated such as total energy, dipole moment, binding energy and heat of formation. The calculated total energy was recorded at118141.72-2 kcal/mol. The molecule is slightly polar as the dipole moment observed at 0.895D. The energy gap (Egap) between HOMO and LUMO; as one of the most important parameter for molecular stability recorded at 8.29 eV. Moreover, ionization potential (I), electronic affinity (A), global hardness (η), electronegativity (χ), electronic chemical potential (μ), electrophilicity (ω) and chemical softness (Ѕ) were calculated. As HOMO and LUMO energy is responsible for molecular reactivity. So, the calculated parameters of molecule may helpful to understanding its chemical behavior. Geometrically, comparison between the single X-ray crystallography and calculated data such as; bond angles and bond lengths were done. The calculated data approximately agreed with the single X-ray crystallography reported data[1].

Dienophilic reactivity of 2-phosphaindolizines: a conceptual DFT investigation.

The >C=P– or –N=P– functionality in 1,3-azaphospholo[1,5-a]pyridine, named as 2-phosphaindolizine and its 1- and 3-aza derivatives act as dienophiles and undergo Diels–Alder reactions with 1,3-dienes. However, the dienophilic reactivity is affected by the nature of the substituent groups on the two sides of the σ2,λ3-P atom and also by the presence of more nitrogen atom(s) in the five-membered ring. The conceptual density functional theory (DFT) calculations have been used in recent years to predict the reactivity of organic molecules in reactions. We calculated global hardness (η), global softness (S), electronic chemical potential (μ), electrophilicity (ω), and nucleophilicity (N) indices of four classes of 2-phosphaindolizines, on the basis of which their observed relative dienophilic reactivities could be rationalized. Besides, the Fukui functions of the carbon/nitrogen and phosphorus atoms of the >C=P– and –N=P– functionalities were also computed which revealed their hard electrophilic character and accorded well with the dienophilic reactivities observed experimentally. Furthermore, energies and symmetries of the lowest unoccupied molecular orbitals (LUMO) of 2-phosphaindolizines were found to be in conformity with their dienophilic reactivities.

DFT calculations, structural analysis, solvent effects, and non-covalent interaction study on the para-aminosalicylic acid complex as a tuberculosis drug: AIM, NBO, and NMR analyses.

In this study, the effect of non-covalent interactions on the para-aminosalicylic acid complex is explored using density functional theory (DFT) in the gas phase and the solution. Our findings exhibit that the achieved binding energies considerably change on going from the gas phase to the solution. Based on the obtained results, the absolute value of the binding energy of the complex in the polar solvents is lower than the non-polar ones while in the gas phase it is higher than the solution. The atoms in molecules (AIM) and the natural bond orbital (NBO) analyses are applied to estimate the topological properties and the charge transfer during complexation, respectively. The results indicate that the presence of the cation-π interaction increases the strength of the intramolecular hydrogen bond in the studied complex. Finally, the various electronic descriptors such as energy gap, hardness, softness, and electronic chemical potential are investigated to gain further insight into these interactions. According to the achieved results, the high energy gap of the complex in the water solvent indicates high chemical stability and low reactivity compared to the others. On the other hand, the most reactive as well as the softest complex belongs to the gas phase.

Introducing a new model based on electronegativity equalization principle for the analysis of the natural bond orbital reactivity in the c‐DFT background

AbstractPrevious studies presented two independent models based on the equalization of electronegativity and on an alternative operative formula for the Fukui function. The current paper presents modifications to these models to obtain a new model for calculating the local energy derivatives (electronic chemical potential, local electronic hardness and local hypersoftness) and density (Fukui and dual descriptor indices) in natural bond orbitals for the study of chemical reactivity from the perspective of these orbitals (local electrophilicity and local maximum charge variation have also been deduced). We have radically changed the way of partitioning the electron density because the atomic model cannot distinguish between bonding and non‐bonding electron pairs, or between electrons with different types of bonds, however, this is possible with the model based on bond orbitals. In this respect, this model is ideal for organic reactions because of their correspondence with Lewis structures, which are simple but very useful for representing reaction mechanisms.

DFT, hirshfeld and molecular docking studies of a hybrid compound - 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate as a promising anti -breast cancer agent

The six-membered heterocyclic ring - 1,3,5-triazine and its derivatives have garnered a lot of attention because they're good bioactive herbicides, cancer agents, and other things. One such triazine derivative, 2,4-diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate (DMTHO), was produced in this work, and the structure was optimised using density functional theory's B3LYP functional and the basis set 6–31++G (d,p). Additionally, the chemical underwent in-depth research using molecular docking analysis, Hirshfeld, and density functional theory. The electron densities distribution in the atoms is provided by natural orbital analysis, which also characterises the chemical bonding and reaction behaviour of the compound. The calculated HOMO and LUMO energies indicate that charge transfer occurs inside the molecule. Chemical reactivity traits including HOMO-LUMO energy gaps, softness, total energy, chemical hardness, electronic chemical potential, and electrophilicity of bioactive substances have all been subjected to analytical investigation. Total dipole moment (μ) and first-order hyperpolarizability (β) measurements for the investigated chemical indicate that DMTHO may exhibit microscopic nonlinear optical (NLO) behaviour with nonzero values. A quantitative description about intermolecular interactions in the produced crystal is provided by the Hirshfeld surface analysis. Further docking studies of the compound have been performed and the results reveals that the compound inhibit the breast cancer related protein - casein kinase (CK2) – and the possibility of developing as a potential anti breast cancer lead.

Synthesis, X-Ray crystallography and HF/DFT analysis of N(diethylcarbamothioyl) furan-2-carboxamide, analyzed by experimental and theoretical methods

Reaction of freshly prepared furanoyl isothiocyanate (2) with diethyl amine afforded N-(diethylcarbamothioyl)furan-2-carboxamide (3) in an excellent yield and purity. The furanoyl isothiocyanate (2) was, in turn, obtained by a reaction between furanoyl chloride (1) with potassium thiocyanate. The structure of 3 was deduced by spectroscopic data and elemental analysis and corroborated by single crystal X-ray crystallography. The crystal data indicated that the furan ring is almost coplanar with the aminocarbamothioyl moiety in 3, facilitating an intra-molecular hydrogen bond between oxygen of the furan ring and NH of thiourea group. Detailed analysis of intermolecular interactions in the crystal was performed by applying the Hirshfeld surface method, indicating that crystal packing is facilitated (up to 55%) by an intermolecular hydrogen bonding between NH on one molecule and the carbonyl oxygen on the other. Finally, quantum chemical analysis of 3 was conducted using ab initio (6-311+G**) and density functional (B3LYP/6-311+G**) models for determination of electrochemical properties of the title compound. Both the Hartree Fock (HF) and density functional theory (DFT) predicted identical 3D structure for 3, which matches closely with the X-Ray Crystal structure. The NBO analyses, molecular electrostatic potential (MEP) and total density of states (DOS) are accomplished along with other the electrochemical properties of 3 including ionization potential (I), electron affinity (A), chemical hardness (η), electronic chemical potential (μ) and electrophilicity (ω).

Synthesis, characterization, theoretical study, and anticancer application of a new asymmetric ligand, N‐trans‐cinnamylidene‐1,2‐phenylenediamine, and its complexes

In this work, a new asymmetric ligand, N‐trans‐cinnamylidene‐1,2‐phenylenediamine via the condensation reaction of 1,2‐phenylenediamine and trans‐cinnamaldehyde, and its complexes have been successfully synthesized. The ligand and its complexes were characterized by spectroscopic techniques including FT‐IR, 1H NMR, 13C NMR, ESI‐mass, UV‐vis, and physicochemical methods, such as molar conductivity, elemental analysis, and melting point. Based on the identification results, the general formula of MLX2 (X = Cl−, Br−, and M = Zn2+, Hg2+, Cd2+) was proposed for the complexes. Differential scanning calorimetric analysis was also used to investigate the thermal properties of the as‐synthesized compounds. Further, theoretical studies were performed on the ligand and its complexes. Molecular electrostatic potential surface analysis was done to distinguish the electrophilic and nucleophilic sites of the products. Nonlinear optical properties of the ligand and complexes were calculated and then compared with the standard nonlinear optical material. The frontier molecular orbitals were theoretically determined and the energy gap, global electrophilicity index, electronic chemical potential, ionization potential, absolute electronegativity, electron affinity, absolute hardness, and softness were calculated. Finally, thermodynamic properties of the compounds were evaluated. Moreover, the assessment of cytotoxicity effects of all compounds against HCT116 cancer cells was performed by the MTT assay. In vitro studies showed that HgLCl2 could considerably reduce cell viability and increase induction apoptosis and cell cycle arrest.

DFT study of stability and electronic properties of cyclic tetramer involving dinucleobase monomers, comprising acetylene central block substituted at both edges with guanine and cytosine nucleobases

The dinucleobase molecule comprising acetylene central block substituted at both edges with guanine and cytosine nucleobases has previously been synthesised. In this manuscript, the stability and electronic properties of cyclic tetramer involving this ethynylene-linked molecule are theoretically investigated at B3LYP/6-311++G(d,p) level. In addition to gas phase, the influence of aprotic solvents on the stability and electronic properties of cyclic tetramer is also investigated with a focus on its dielectric constant. Here, toluene, diethyl ether, tetrahydrofuran, dichloromethane, acetophenone, acetone, benzonitrile, propanonitrile and acetonitrile are chosen as aprotic solvent. It is observed that the stability of cyclic tetramer is diminished by increasing the dielectric constant of solvent. Whereas the cyclic tetramer is stabilised by hydrogen bonds, the strength and nature of hydrogen bonds are examined using AIM analysis. The relationships between dielectric constant of solvent and some electronic properties of cyclic tetramer such as band gap, electron affinity, electrophilicity index, first ionisation energy, electronic chemical potential, chemical softness and hardness are also investigated.

Computational Study of Benzothiazole Derivatives for Conformational, Thermodynamic and Spectroscopic Features and Their Potential to Act as Antibacterials

Benzothiazole analogs are very interesting due to their potential activity against several infections. In this research, five benzothiazole derivatives were studied using density functional theory calculations. The optimized geometry, geometrical parameters and vibrational spectra were analyzed. The charge distribution diagrams, such as FMO (HOMO-LUMO), energies of HOMO-LUMO, polarizability, hyperpolarizability, MESP and density of states, were calculated. The computed energies of HOMO and LUMO showed that the transfer of charge occurred within the compound. The effect of the change of substituents on the ring on the value of the HOMO-LUMO energy gap was also observed. It was observed that, in this series, compound 4 with CF3 substituent had the lowest energy gap of HOMO-LUMO, and compound 5 with no substituent had highest HOMO-LUMO energy gap. From the energies of HOMO and LUMO, the reactivity descriptors, such as electron affinity (A), ionization potential (I), chemical softness (σ), chemical hardness (ƞ), electronic chemical potential (μ), electrophilicity index (ω), were calculated. In addition, the 13C and 1H NMR chemical shifts of the molecules were calculated using the gauge-independent atomic orbit (GIAO) method; the shifts were in good agreement with the experimental values. The anti-bacterial potential of compounds 1 to 5 was tested by molecular docking studies toward target proteins 2KAU and 7EL1 from Klebsiella aerogenes and Staphylococcus aureus. Compounds 3 and 1 showed high affinity toward 2KAU and 7EL1, respectively.

Selecting the Reaction Path in On-Surface Synthesis through the Electron Chemical Potential in Graphene.

The organometallic on-surface synthesis of the eight-membered sp2 carbon-based ring cyclooctatetraene (C8H8, Cot) with the neighboring rare-earth elements ytterbium and thulium yields fundamentally different products for the two lanthanides, when conducted on graphene (Gr) close to the charge neutrality point. Sandwich-molecular YbCot wires of more than 500 Å length being composed of an alternating sequence of Yb atoms and upright-standing Cot molecules result from the on-surface synthesis with Yb. In contrast, repulsively interacting TmCot dots consisting of a single Cot molecule and a single Tm atom result from the on-surface synthesis with Tm. While the YbCot wires are bound through van der Waals interactions to the substrate, the dots are chemisorbed to Gr via the Tm atoms being more electropositive compared to Yb atoms. When the electron chemical potential in Gr is substantially raised (n-doping) through backside doping from an intercalation layer, the reaction product in the synthesis with Tm can be tuned to TmCot sandwich-molecular wires rather than TmCot dots. By use of density functional theory, it is found that the reduced electronegativity of Gr upon n-doping weakens the binding as well as the charge transfer between the reaction intermediate TmCot dot and Gr. Thus, the assembly of the TmCot dots to long TmCot sandwich-molecular wires becomes energetically favorable. It is thereby demonstrated that the electron chemical potential in Gr can be used as a control parameter in an organometallic on-surface synthesis to tune the outcome of a reaction.

Simple development of eco-friendly dye-sensitized solar cells via controlling thickness of TiO2 nanoparticles and viscosity of electrolyte: Experimental study and DFT calculations

The pigments (N3 dye, anthocyanin, and oleandrin) that absorb light in the visible region, change electrolyte viscosity KI/I2 by adding polyethylene glycol (PEG), and the painting method of TiO2 using the spray and doctor-blade methods was studied. The ultraviolet–visible (UV–VIS) spectra of natural dyes showed strong bands in the visible regions at 350–450 nm. The Fourier-transform infrared (FTIR) spectra confirmed the formation of the N3-triodide complex which was not observed for the other natural dyes. The impact of the changing of viscosity by the addition of PEG improved the current flow in dye-sensitive solar cells (DSSCs). Scanning electron microscopy (SEM) images showed a homogenous and thin film of TiO2 by using the spray method. The efficiency of N3-DSSCs jumped and reached 0.2770% by the sprayed method in PEG-KI/I2 electrolyte. The efficiencies of 0.195 and 0.089 % for BB and NO-DSSCs were recorded in PEG-KI/I2 electrolytes, respectively. A low-cost carbon counter electrode was used in fabricating for DSSCs. The reduction in the values of RSH (shunt resistance) had a negative impact on the performance of DSSCs. Density functional theory (DFT) calculations were studied for optimized geometry of the three dyes. The chemical potential µ of N3 was greater than that of anthocyanin, and oleandrin which reflects the ability of electrons to exchange with TiO2. The Eg (energy gap) of N3 got to a height that slowed the rate of recombination of electron-hole of dye. The electronic chemical potential (µ) and energy gap (Eg) are effective to improve the efficiency of DSSCs.

Catechin mediated green synthesis of Au nanoparticles: Experimental and theoretical approaches to the determination HOMO-LUMO energy gap and reactivity indexes for the (+)-epicatechin (2S, 3S)

This work suggests a green method for synthesizing Au nanoparticles (AuNPs) using the aqueous extract of Salix aegyptiaca extract. The mechanism of green synthesized AuNPs was examined by molecular electrostatic potential (MEP) calculations. AuNPs were characterized with different techniques such as Ultraviolet–visible spectroscopy (UV–vis), Fourier-transform infrared spectroscopy (FT-IR) spectroscopy, X-ray diffraction (XRD), and Transmission electron microscopy (TEM). Electrochemical investigation of modified glassy carbon electrode using AuNPs (AuNPs/GCE) shows that the electronic transmission rate between the modified electrode and [Fe (CN) 6 ] 3−/4− increased. Process of oxidation, energy gap, and chemical reactivity indexes of the (+)-epicatechin (2S,3S) were investigated using electrochemical techniques (cyclic voltammetry (CV) and differential pulse voltammetry (DPV) as well as UV–Visible spectroscopy and compared with quantum mechanical calculations. DPV and CV were used to obtain HOMO energies of the (+)-epicatechin (2S,3S), an optical energy gap was obtained from the UV–Vis spectroscopy. Frontier molecular orbitals analysis (FMO) and reactivity indexes such as chemical hardness (ŋ), electrophilicity (ώ), electronic chemical potential (μ), electron acceptor power (ώ + ), electron donor power (ώ − ) were determined with functional theory (DFT) calculations. In summary, the HOMO energy obtained from the experimental analyses (E HOMO (from DPV) = -5.24 eV, and E HOMO (from CV) = -5.28 eV) has a relative agreement with the HOMO energy calculated by B3LYP/6–31 g (d, p) including the solvent effect (water) (E HOMO (from B3LYP) = -5.75 eV). Also, UV–Vis spectroscopy gives the bandgap energy equal to 4.31 eV, while the 4.13 eV is calculated by TD-DFT-b3lyp/6–31 + g(d).

SPECTROSCOPIC, MOLECULAR STRUCTURE, FMO AND THERMODYNAMIC PROPERTIES OF 11-CHLORO-12(METHYLSULFANYL) QUINOXALINE MOLECULE USING DFT

In this article theoretical DFT work on quinoxaline derivative is reported. Quantum mechanical calculations of different energies components of 11-Chloro-12(Methylsulfanyl) Quinoxaline [11Cl12MsQ] in ground state were carried out by DFT method, in isolated state and in different solvents to study the effects of solvents on various energy components. The influence of these solvents on optimized geometry, Mulliken charge distribution in ground and excited state were studied. With the help of computed highest occupied molecular orbital (HOMO) - lowest unoccupied molecular orbital (LUMO) gap of 11Cl12MsQ in different medium we can compute solvation energy, ionization potential, electron affinity, chemical hardness, electron chemical potential, electronegativity and global electrophilicity. UV-Vis spectrum and emission energy were analysed using TDDFT method. The density distribution analysis by total electron density (TED), potential distribution over molecule by electrostatic potential (ESP) positions of 11Cl12MsQ were analysed from molecular electrostatic potential (MEP) and frontier molecular orbitals (FMO) analysis. Thus, our objective is to determine their electronic, thermodynamic and spectroscopic parameters on the basis of the DFT quantum chemical analysis and also studying the effect of solvent and solute-solvent interactions. The structural, electronic and optical properties for quinoxaline derivative helps in better understanding of molecule in different medium which helps us to study biological properties of the molecule. This compound could be useful for designing of optoelectronic devices.

Influence of diffusive transport on ultrafast magnetization dynamics

We study the influence of transport effects on time- and space-resolved magnetization dynamics in a laser-excited thick nickel film. We explicitly include diffusive heat transport and spin-resolved charge transport as well as Seebeck and Peltier effects and calculate the dynamics of spin-dependent electronic temperatures, chemical potentials, lattice temperatures, and magnetization. We find that transport has an influence on the magnetization dynamics closer to the excited surface as well as in regions deeper than the penetration depth of the laser. We reveal that, for higher absorbed fluences and in the presence of transport, thick magnetic films show a quenching time nearly independent of depth, though the magnitude of quenching is depth-dependent.

Impact of ultrathin coating layer on lithium-ion intercalation into particles for lithium-ion batteries

Ultrathin film coatings on battery materials via atomic layer deposition (ALD) have been demonstrated as an efficient technology for battery performance enhancement. However, the fundamental understanding on lithium intercalation into active materials through the interface between the coating and active materials is unclear, which makes it difficult to optimize ALD coating strategies. Further, like most active materials, a coating layer can undergo volume change during the intercalation process, which can produce detrimental structural changes and mechanical failure of the layer. In this work, first-principles calculations are conducted to reveal the behavior of a coating layer on an active material particle by focusing on the intercalation energy variation, lithium-ion transport, electron chemical potential change, and structural changes of the coating layer. The analysis comprehensively explains an experimental observation that a CeO2 coating on LiMn2O4 particles exhibits better performance in capacity and cycling than an Al2O3 coating on the same particles. The fundamental knowledge imparted from this work provides an important understanding about the beneficial role of ALD coatings in lithium-ion battery performance and capacity retention.

A DFT/TD-DFT study on the Molecular Structure Absorption and Fluorescence Spectra of Gas/Solution Phases Adenosine 5’–triphosphate Molecule

In this study, the conformational structure of the tetra-protonated Adenosine 5’triphosphate molecule has been investigated using Spartan 08 package program with the molecular dynamics method. Following the conformational analysis; geometry optimization, excited states, absorption and fluorescence (emission) spectra, molecular orbitals, chemical hardness, electronic chemical potential, electronegativity and electrophilicity indexes of the molecule were calculated by using density functional theory and time-dependent density functional theory method with B3LYP functional with 6-311+G (d, p) basis set. All calculations for the tetra-protonated ATP molecule have also been carried out both in the gas phase and in the aqueous solution and then results were compared with the experimental data reported in the literature.