HOMO Energy Gap Research Articles

Simultaneously constructing solid cathode/anode-electrolyte interphase by anions decomposition in aqueous Zn battery

Aqueous Zn batteries exhibit enormous potential in large-scale energy storage. However, complex interfacial side reactions between electrode and electrolyte fast deteriorate the electrochemical performance. Directly constructing solid electrode–electrolyte interphase is an effective strategy to enhance the interface stability, while it is difficult to form solid electrode–electrolyte interphase in conventional electrolytes. Herein, propylene carbonate was introduced into water-in-salts electrolytes to regulate Zn2+ solvation structure, which reduces the HOMO and LUMO energy gap of Zn2+ solvation complexes. As a result, anion-derived cathode-electrolyte interphase (CEI) and anode-electrolyte interphase (SEI) are formed simultaneously. Assembled Zn||Zn symmetrical cell achieves high cycling stability over 9000 h at 8 mA cm−2 with 8 mAh cm−2. Moreover, Zn||AlxV2O5·nH2O battery displays excellent cycling performance at low current density (capacity retention rate of 92 %/94 % after 400/1300 cycles of 0.2/0.5 A g−1). This work provides a simple and effective strategy to simultaneously construct CEI layer and SEI layer, achieving long life aqueous Zn batteries.

Investigation of the impact of internal acceptor and π-linker in 2, 5-di(2-thienyl)pyrrole based organic dye photosensitizer for DSSCs

The effect of π-linkers and internal acceptor group on the optoelectronic characteristics of D-π-A and D-A′-π-A dyes for dye-sensitized solar cells (DSSCs) were examined. The DFT was used for estimating geometries and charge transport parameters, and the TD-DFT for calculating electronic excitations of these dyes. HOMO, LUMO, and HOMO-LUMO energy gap were also calculated for appreciating the suitable electron transfer, dye regeneration, and charge injection. For achieving the improved performance of dyes in DSSC, injection driving force (ΔGinj), short circuit current density (JSC), the open circuit voltage (VOC), light harvesting efficiency (LHE), dye regeneration energy (ΔGreg), and Power conversion efficiency were also determined. For suitable Power conversion efficiency of the DSSCs, electron affinity (EA), hole and electron extraction potential, Ionization potential (IP), Total density of states, and Electrostatic potential (ESP) were also calculated. The result shows that the internal acceptor and π-linkers affect the photovoltaic parameters and a small variations in the dye architecture increase the efficiency of DSSCs. The dyes containing biphenyl π-linkers showed maximum power conversion efficiency for solar cell.

Exploring the synthesis, characterization, crystal structures, DFT calculation, hirshfeld surface analysis, and anticancer activity of Ni(II) complex of 1-(4-nitrobenzoyl)-4-phenyl-3-thiosemicarbazide

The chemistry of biologically active thiosemicarbazide has been of interest to researchers owing to its diverse application and bonding features. In the present study, a new thiosemicarbazide derivative namely 1-(4-nitrobenzoyl)-4-phenyl-3-thiosemicarbazide (HnbphTSC) has been prepared and along with its [Ni(nbphTSC)2(en)]·CHCl3 (1) complex. The prepared ligand (HnbphTSC) and complex 1 have been characterized through spectroscopic and single-crystal X-ray data. The HnbphTSC and complex 1 crystallize in triclinic and monoclinic crystal systems with space groups P1¯ and P21/C, respectively. The weak interactions present in HnbphTSC and complex 1 have been quantitively studied through hirshfeld surface analysis. The physiochemical characteristics of HnbphTSC and complex 1 are also verified using DFT calculations, and the resultant results are in strong agreement with the experimental findings. The HOMO and LUMO energy gap have been calculated as 3.160 eV and 2.212 eV for HnbphTSC and complex 1, respectively. MTT assay was used to evaluate the cytotoxicity of HnbphTSC and complex 1 against Dalton's lymphoma (DL) cells. We further assessed the mode of tumor cell death and the drug's effect on nuclear condensation and plasma membrane integrity by employing DAPI/PI dual staining technique.

2-(1H-indol-3-yl)ethyl]-(4-nitrobenzylidene)amine: Investigating the inhibition of breast cancer: Synthesis, structure, in-silico–Computational predictions & potent antibacterial properties

The synthesis and characterization of a novel Schiff base compound, [2-(1H-indol-3-yl)ethyl]-(4-nitrobenzylidene)amine (2IE4NBA), are described and characterized by 1H, 13C NMR, FT-IR, and UV–VIS spectroscopic analysis. The crystal structure was determined by monoclinic space group P21/c, with lattice parameters a = 15.8372(8) Å, b = 11.0720(5) Å, c = 8.5464(4) Å, β = 97.780(2) °, and Z = 4. The intermolecular interactions in the Schiff base 2IE4NBA were theoretically examined by Hirshfeld surface analysis. The optimized structure, HOMO and LUMO energy gap, mulliken population analysis, and molecular Electrostatic Potential (MEP) of the compound were calculated by Density Functional Theory (DFT) calculation with the B3LYP/6–311 G basis set method. In addition, we compared calculated and experimental spectral values. Molecular docking studies indicated that the synthesized compound, 2IE4NBA, interacts with the binding pocket of mutated TP53 with a binding affinity of -8.0 kcal/mol. The docking results demonstrated favourable molecular-level interactions with the anticancer drug target, exhibiting strong interactions with active site residues. In vitro studies revealed that the compound exhibited the best minimum inhibitory concentration (MIC) value against Staphylococcus aureus and demonstrated an effect on MDA-MB-231 cancer cell lines. This study investigated its potential as a breast cancer therapeutic agent. 2IE4NBA exhibited promising anti-breast cancer activity against the MDA-MB-231 breast cancer cell line, as confirmed by MTT assay.

Theoretical exploration of the photophysical properties of two series of iridium(III) complexes with different main ligand

On the basis of the thiophene-containing and furan-containing complexes, we design four complexes by introducing thiazole, isothiazole, oxazole, isoxazole on main ligands. The electronic structure, absorption and emission spectra, charge injection/transport properties, absorption and phosphorescence properties have been investigated by density functional theory (DFT) and time-dependent density functional theory (TDDFT). Introducing S atom to substitute O atom could enhance HOMO energy level, blueshift emission wavelength, decrease ΔES1- T1 value. The introduction of N atom on furan ring and thiophene ring could decrease HOMO and LUMO energy levels and energy gaps, blueshift emission wavelength, decrease ΔES1- T1 value, enhance electron transport ability. Introducing thiazole could decrease hole injection ability and ΔES1- T1, and then may have higher ΦPL. Isoxazole and isothiazole groups could facilitate the electron transition from HOMO to LUMO and enhance hole injection ability. Thiazole and isothiazole groups could increase absorption peak strength and hole transport ability.

Exploration of thiosemicarbazone-quinolone hybrids over in-silico, antioxidant, and zebrafish embryo toxicity studies

In this study, we successfully synthesized a series of acetyl quinolone thiosemicarbazones (5a-d, 6a-d) using a simple work-up procedure yielding column-free products. The structures of the synthesized compounds were confirmed by various spectroscopic techniques, including 1H, 13C, and 2D NMR, along with FT-IR. Detailed 2D NMR analyses such as COSY, HSQC, and HMBC were also performed. The biological activities were evaluated through in-vitro, in-vivo, and in-silico studies. In-vitro antioxidant properties were assessed using radical scavenging assays, revealing significant activity for compounds 5b and 6b, likely due to the aromatic ring substitution in the thiosemicarbazide side chain. In-vivo zebrafish embryo toxicity studies indicated minimal toxicity for these compounds. Additionally, in-silico studies showed that compounds 5b and 6b have good binding energies for proteins 2C0U, 3NM8 and 2X08. Further the DFT study of HOMO and LUMO energy gap is small for 5b and 6b. These findings suggest that acetyl quinolone thiosemicarbazones are promising candidates for various biological applications due to their potent antioxidant activity and low toxicity.

Identification of potent inhibitors of HDAC2 from herbal products for the treatment of colon cancer: Molecular docking, molecular dynamics simulation, MM/GBSA calculations, DFT studies, and pharmacokinetic analysis.

The histone deacetylase 2 (HDAC2), an enzyme involved in gene regulation, is a potent drug target for the treatment of colon cancer. Phytocompounds having anticancer properties show the ability to interact with HDAC2 enzyme. Among the compounds, docking scores of caffeic acid (CA) and p-coumaric acid (pCA) with HDAC2 showed good binding efficacy of -5.46 kcal/mol and -5.16 kcal/mol, respectively, with small inhibition constants. The higher binding efficacy of CA compared to pCA can be credited to the presence of an extra oxygen atom in the CA molecule, which forms an additional hydrogen bond with Tyr297. The HDAC2 in complex with these molecules was found to be stable by analyzing RMSD, RMSF, Rg, and SASA values obtained through MD simulations. Furthermore, CA and pCA exhibited low MM/GBSA free energies of -16.32 ± 2.62 kcal/mol and -17.01 ± 2.87 kcal/mol, respectively. The HOMO and LUMO energy gaps, dipole moments, global reactivity descriptor values, and MEP surfaces showed the reactivity of the molecules. The favourable physicochemical and pharmacokinetic properties, along with absence of toxicity of the molecules determined using ADMET analysis, suggested both the acids to be regarded as effective drugs in the treatment of colon cancer.

Synthesis of 2-aminothiazole sulfonamides as potent biological agents: Synthesis, structural investigations and docking studies

A simplified synthetic approach involving sulfonylation followed by amino group alkylation produced new 2-aminothiazole derivatives. UV/Vis, infrared, and NMR spectroscopies confirmed their structures. Compounds 36, 22, 34, and 35 showed strong inhibition against Jack bean and Bacillus Pasteurii urease, with IC50 values from 14.06 to 20.21 μM/mL. Compounds 20, 26, 21, 29, 30, 31, and 32 exhibited potent inhibitory effects against α-glucosidase and α-amylase, with IC50 values between 20.34 and 37.20 μM/mL. Compounds 33, 26, and 27 demonstrated potent DPPH scavenging, with IC50 values around 34.4–39.2 μM/mL. FMO analysis showed compounds 21, 22, 24, and 25 having parallel aromatic ring systems due to π cloud interactions, while compounds 32 and 38 had distinct electronic density distributions. Compound 22 had HOMO and LUMO energy gaps of 5.805 eV, with bromo and fluoro substitutions in compounds 21 and 24 slightly increasing the gaps to 6.089 eV and 6.078 eV, respectively. Nitro groups in compounds 25 and 32 reduced the gaps to 0.384 eV and 1.187 eV. All compounds demonstrated high gastrointestinal absorption, non-permeability to the blood-brain barrier, and optimal skin permeation (Log Kp between −5.83 and −6.54 cm/s). Compounds 22, 24, and 38 had promising QED scores of 0.719, 0.707, and 0.860, respectively, with synthetic accessibility scores from 2.057 to 2.517. ADMET predictions indicated minimal toxicity, cardiovascular safety, and significant inhibitory potential for CYP enzymes. Strong in silico binding affinities (binding energies −5.75 to −7.63 kcal/mol) and metabolic stability suggest these derivatives are promising candidates for further drug development.

Crystal structure characterization, Hirshfeld surface analysis, and DFT calculation studies of 1-(6-amino-5-nitronaphthalen-2-yl)ethanone

The title compound, C12H10N2O3, was obtained by the deacetylation reaction of 1-(6-amino-5-nitronaphthalen-2-yl)ethanone in a concentrated sulfuric acid methanol solution. The molecule comprises a naphthalene ring system bearing an acetyl group (C-3), an amino group (C-7), and a nitro group (C-8). In the crystal, the molecules are assembled into a two-dimensional network by N...H/H...N and O...H/H...O hydrogen-bonding interactions. n–π and π–π stacking interactions are the dominant interactions in the three-dimensional crystal packing. Hirshfeld surface analysis indicates that the most important contributions are from O...H/H...O (34.9%), H...H (33.7%), and C...H/H...C (11.0%) contacts. The energies of the frontier molecular orbitals were computed using density functional theory (DFT) calculations at the B3LYP-D3BJ/def2-TZVP level of theory and the LUMO–HOMO energy gap of the molecule is 3.765 eV.

Exploring 2-(benzylthio)-5-(4-nitrophenyl)-1,3,4-oxadiazole as antiproliferative agent: Synthesis, single crystal XRD, DFT, Hirshfeld surface analysis, in vitro antiproliferative activity and molecular docking analysis

In this investigation, an oxadiazole derivative namely 2-(benzylthio)-5-(4-nitrophenyl)-1,3,4-oxadiazole (2-Btno) was synthesized. The study delves into the exploration of its anticancer efficacy against Dalton's lymphoma (DL) tumor cells, obtained from murine T-cell lymphoma. The compound 2-Btno has been characterized by elemental analysis, IR, UV–Vis., NMR, and single-crystal X-ray diffraction data. The compound 2-Btno crystallizes in a monoclinic system with space group P 21/n. The crystal structure is stabilized by weak CH···O and NH···N hydrogen bonding weak interactions, which are quantitively examined through Hirshfeld surface analysis. The DFT calculations are also performed to verify physiochemical properties of 2-Btno and the results obtained are in good agreement with the experimental results. The HOMO and LUMO energy gap of 3.402 eV for 2-Btno indicates good NLO properties. The cytotoxic activity of 2-Btno against Dalton's lymphoma cells was assessed through the MTT assay. The results indicated notable anticancer efficacy, with an IC50 value of 80 μg/mL. The mode of action of compound 2-Btno was examined through various assays, and the findings indicate that compound 2-Btno functions by downregulating mitochondrial membrane potential and upregulating the reactive oxygen species (ROS) production. Molecular docking study was conducted to establish the correlation between the cytotoxicity of the compound and its binding affinity within the active sites of crucial anti-cancer and anti-apoptotic target proteins MDM2 (PDB: 3JZK), Bcl-XL (PDB: 4QVX) and Bcl-2 (PDB: 6O0K).

DFT/TDDFT studies on carbazole-antipyrine Schiff base organic dyes containing different πi-spacer for DSSCs applications

A series of organic dyes (W1-W12) with antipyrine and carbazole moieties as donor, thiophene derivatives (πi) and phenyl (π) as π-spacer and carboxyl group as acceptor were investigated theoretically based on the synthetic compounds WLE1 and WLE2. The calculated results revealed that the introduction of πi-spacers between antipyrine and carbazole moieties can significantly reduce HOMO and LUMO energy gap, and leading to the λmax red-shift and ƒ significantly increased. The designed dyes exhibit good photovoltaic performance, such as higher VOC, good LHE performance, negative values of ΔGinj, and smaller values of ΔGreg, which can lead to a higher JSC and hence a greater PCE. Especially, the dyes W9 and W12 could be the excellent candidate for high efficiency DSSCs applications. We further used (TiO2)6 as model semiconductor to evaluate the overall optoelectronic properties and transport parameters of the dye/TiO2 assembly after anchoring the dyes on the model TiO2 cluster.

Geometrical Electronic parameters, Vibrational Assignment docking studies, Antioxidant and Anticancer Activities of (1- benzyl)-2-(-2-Methoxyphenylamino thiazol-4yl)benzimidaole

The compound(1- benzyl)-2-(-2-Methoxyphenylamino thiazol-4yl)benzimidazole was characterized by IR spectral data The optimized .molecular geometry ,bond lengths, bond angle and dihedral angle of the titled compound have been investigated by Density Functional Theory (DFT) method, using B3LYP method with 3-21G basic set available in Gaussian 09 package. The IR spectra were obtained and assigned by vibrational analysis and found to be reliable compared with the literature observation. The Mulliken population analysis on atomic charges has been computed using DFT calculation. The calculated HOMO and LUMO energy gaps also confirm that charge transfer occurs within the molecule. The compound has highest activity against Hep-C cell line. The antioxidant study also evaluated excellent IC50 value. It shows the best inhibitory concentration against breast cancer. The (1- benzyl)-2-(-2-Methoxyphenylamino thiazol-4yl)benzimidazole compound was highly active on the MDA-MB-231 breast cancer cell line.

N′-(Furan-2-ylmethylene)-2-hydroxybenzohydrazide and its metal complexes: synthesis, spectroscopic investigations, DFT calculations and cytotoxicity profiling

The ligand, N′-(furan-2-ylmethylene)-2-hydroxybenzohydrazide (H2L), was synthesized characterized through various spectral studies which cleared out that the free ligand existed in keto form. The ligand upon reaction with Cu(II), Co(II), Ni(II) and Zn(II) acetates yielded complexes with stoichiometric ratio 1:2 (M:L) which has been validated through the elemental and mass spectral measurements. The IR and NMR spectral studies of the isolated complexes disclosed that the ligand chelated to metal ion in mononegative bidentate fashion via the azomethine nitrogen and deprotonated enolized carbonyl oxygen. Moreover, the DFT quantum chemical calculations designated that the ligand and Ni(II) complex exhibited the highest and lowest values of HOMO, LUMO energies and HOMO-LUMO energy gap, respectively. Furthermore, the in vitro cytotoxic activity towards HePG-2 and HCT-116 cell lines of the isolated compounds was investigated and the data cleared out that the ligand was more potent than the metal complexes.

Structural, spectroscopic and second harmonic generation evaluation of 1,2,4-triazolinium tartrate - tartaric acid as a promising nonlinear optical material

Crystallization of 1,2,4-triazole with (2R,3R)-(+)-tartaric acid (l (+)-tartaric acid) in a 1:2 ratio yields the ionic co-crystals of 1,2,4-triazolium tartrate – tartaric acid (1:1), (C2H4N3) (C4H5O6)‧C4H6O6 – (abbreviated as TATT). TATT crystallizes in the tetragonal system with a non-centrosymmetric P41212 space group of eight molecules per unit cell. Apart from ionic interaction by the building ions and N–H‧‧‧O, the 1,2,4-triazolinium cation and the tartrate anion interact through hydrogen bonds and O–H‧‧‧O with tartaric acid to form a supramolecular complex (C2H4N3) (C4H5O6)‧C4H6O6 (TATT). Hydrogen bonds further organise these supramolecular complexes into a three-dimensional network. The interactions between the building blocks of the co-crystal were analyzed using Hirshfeld surface and 2D fingerprint plots. Normal coordinate force field calculations based on density functional theory (DFT) and structure optimizations were utilized to interpret the molecular structure and fundamental vibrational frequencies. The wave numbers' complete vibrational assignments were determined through potential energy distribution (PED). The HOMO and LUMO energy gap calculations explained the charge transfer interactions within the supramolecular unit. For the TATT co-crystal, the efficiency of the second harmonic generation (SHG) process was investigated under 800 nm irradiation using the Kurtz–Perry powder technique. The ionic co-crystal demonstrated a low SHG efficiency on the order of 10−1 compared to that of KDP.

Methyl orange-doped thiourea barium chloride crystals: Natural bond orbital analysis of the fock matrix for laser applications

Pure thiourea barium chloride (TBC) crystals were synthesised using a slow cooling rate (0.05°C/day) and gradual evaporation from an aqueous solution. The growth process occurred over more than 19 days at a temperature of 39°C. Natural bond orbital (NBO) analysis has proven beneficial for studying charge transfer and conjugative interactions in molecular systems. Moreover, it sheds light on intermolecular bonding, and the interactions between these bonds have implications for optical applications. Additionally, the charge transfer interactions within the molecule that influence its catalytic activity can be elucidated by a lower HOMO and LUMO energy gap. This energy difference can be an indicator of a compound’s excitability; the more readily a compound can be excited, the narrower the energy gap. The energy gap might be significantly affected by the influence of thermal energy. The non-linear optical (NLO) efficiency of methyl orange-doped (MOD) TBC crystals was contrasted with that of the pure form, and the doped version exhibited greater efficiency, particularly for high-frequency applications.

Non-covalent interaction, biological activity prediction, topology and molecular docking studies on adenine derivative

The schiff base 4-(((9H-purin-6-yl)imino)methyl)-2‑methoxy-6-nitrophenol (A5NV) was synthesized and characterized by FTIR, UV, 1H13C–NMR spectral analysis. The experimental FTIR, UV, 1H, 13CNMR spectra were compared with the corresponding predicted by B3LYP/cc-pVDZ calculations. The local energy decomposition analsyis (LED) confirms the A5NV-H2O complex interaction energy, which is -7.17 kcal/mol. The A5NV is a optical material, because it is showed good absorption wavelength, which is 260, 316, and 432 nm. The titled compound is biologically active compound, because calculated HOMO and LUMO energy gap is very low, which is 2.70 eV. In molecular electrostatic potential analsyis confirms the A5NV molecule electrophilic and nucleophilic attacking sites. Inter and intra molecular interadctions and hyper conjucative interactions were calculated by NBO analysis. Condensed fukui functions, local softness, and mulliken charges also calculated. The pharmacological analysis like ADMET properties were calculated. Based on the antimicrobial activity, the synthesized compound showed moderate activity. Using molecular docking study the protein-lignad interactions were investigated.

Bis(pyrazolyl)methane supported cobalt (II) complexes as sensitizers in dye-sensitized solar cells

A series of eight cobalt(II)-based dyes was synthesised using pyrazole and bis(pyrazolyl) methane derivatives. The new dyes were equipped with suitable anchoring functionalities, such as, carboxylic acid or thiocyanate groups, either on the ligand backbone or as a co-ligand to the metal center. All the synthesized compounds were characterized by various spectro-analytical techniques. The HOMO and LUMO energy gap of the dye molecules were determined theoretically by using B3LYP method. The opto-electronic and electrochemical properties of the dyes were analyzed by UV–visible spectroscopy and cyclic voltammetry studies respectively. The photo sensitizing capacity of all the synthesized cobalt-complexes was determined with a help of solar cell constructed using dye-TiO2 coated FTO anode, platinum coated FTO cathode and an iodine based redox mediator. Among the tested compounds, complexes C8 and C9 which contain carboxylic anchoring groups exhibited the best performance.

Exploring the structure–property relationship of ethylenediammonium hydrogen phosphite: Insights from XRD, vibrational, DFT, and biological evaluation

The interaction between the molecules of phosphonic acid (H2P(H)O3) and ethylenediamine (NH2CH2CH2NH2) reacts in an aqueous solution and results in the formation of salt molecules with two NH∙∙∙O hydrogen bonds. The calculated stabilization energy of the 1:1 salt molecule, which represents the strength of the two NH∙∙∙O hydrogen bonds, is 8.063 kcal/mol (33.735 kJ/mol). The title compound crystallizes in the centrosymmetric space group Pbca of the orthorhombic system with eight molecules per unit cell. The three-dimensional supramolecular network is formed by hydrogen bonds between every hydrogen atom in both of the NH3+ groups of the ethylenediammonium cation. Hirshfeld surfaces and two-dimensional fingerprint plots were used to analyze the interactions of ethylenediammonium cations and hydrogen phosphite anions forming a three-dimensional supramolecular structure. Practically, two types of interactions, i.e. NH∙∙∙O and H∙∙∙H, are observed for both building units, ethylenediammonium cation and the hydrogen phosphite anion, which cover 100 % of the HS surface of each unit. Density functional theory (DFT) computations of normal mode force constants and structure optimizations were employed to evaluate the molecular structure, fundamental vibrational frequencies, and vibrational band intensities. The utilization of potential energy distribution (PED) allowed for the determination of comprehensive vibrational assignments for the wave numbers. The interactions involving the charge transfers of the supramolecular unit are explained by the computed HOMO and LUMO energy gap of 5.193 eV. To prove that the EDHP has stabilized, NBO analysis has been done. NBO studies establish that strong intra and intermolecular stabilization exists between the ethylenediammonium cation and the hydrogen phosphite anion. Furthermore, to investigate the synthetic chemical EDHP as a possible drug candidate, molecular docking studies and drug-likeness evaluation have been carried out. The best binding energy of the obtained cluster is −3.85 kcal/mol. The rmsd value is found to be 1.950 (≤2 Å) which is fairly good and confirms the best superimposed docked pose. Thus Molecular docking studies reveal that EDHP molecule has a substantial binding affinity for the SARS-CoV-2 protein and can serve as a promising drug candidate. The bioavailability score of 0.55 from pharmacokinetics study suggests that EDHP may have moderate bioavailability.

In silico investigation on interaction of small Ag6 nano-particle cluster with tyramine neurotransmitter

The interaction of tyramine neurotransmitter with silver nano-particle (Ag6) cluster is explored in terms of the molecular structure, electronic properties and NBO analysis of tyramine-AgNPs bio-molecular conjugate. The adsorption mechanism of tyramine onto the Ag6 cluster has been investigated through computing of the electronic and geometrical properties in addition to the adsorption energies in various possible configurations. The magnitude of adsorption energy corresponding to the most favorable tyramine-Ag6 bio-molecular conjugate has been computed to be − 14.36 kcal/mol in the gas phase, which infers a good adsorption of tyramine with AgNPs cluster suggesting the practical applications of tyramine-AgNPs bio-molecular conjugates in bio-sensing, drug delivery, bio-imaging and other applications. Different electronic properties such as the energy gap of HOMO–LUMO, Fermi level and work function have been investigated in detail. Moreover, the effect of aqueous media on adsorption energy and electronic properties of the most favorable tyramine-AgNPs bio-molecular conjugate is investigated in order to understand the impact of the real biological situation.

Computational, Reactivity, Fukui Function, Molecular Docking, and Spectroscopic Studies of a Novel (E)-1-Benzyl-3-(2-(Pyrindin-2-yl)Hydrazono)Indolin-2-One

(E)-1-benzyl-3-(2-pyridine-2-yl)hydrazono)indolin-2-one (BPHI), an aromatic moiety, were subjected to a collection of theoretical studies with the help of the Gaussian 09, GaussView 6.0, and Multiwfn-3.8 packages of software. Its molecular geometry, bond angle, and bond length are computed theoretically. Vibrational assignments and PED values are calculated theoretically and were corroborated with experimental IR spectra to gain insight and knowledge about the structural details of BPHI. The theoretical determination of the electronic transitions along with photophysical properties for various mediums (viz., gas, acetonitrile, DMSO), including HOMO and LUMO energy gap are theoretically found from time-dependent—density functional theory (TD-DFT). Interpretation of the Fukui function helps in identifying the active sites in BPHI. To study the topology of BPHI, ELF maps (electron localization function) have been utilized. Alongside, detailed analyses of RDG (reduced density gradient) as well as LOL (localized orbital locator) are also carried out. Interactions pertaining to donor and acceptor moiety in BPHI are computed through natural bond analysis. MEP analysis is used to determine the bioactive site of BPHI. 4F5S crystal structure with respect to BSA protein was used for molecular docking with the help of the CB-dock software and docked results are visualized by Molegro molecular view software.