Maximum Wavelength Research Articles

Rational design by DFT calculations of new metal complexes for photodynamic therapy based on an H2O2-Responsive Ir(III) photosensitizer activatable in physiological environment

A series of complexes based on the structure of an H2O2-responsive Ir(III) phenylpyridine(ppy)-containing complex were designed. The effect of changing the conjugation in the ppy ligands as well as of replacing the Ir(III) metal centre with the isoelectronic Os(II) were evaluated by means of DFT and its time-dependent formulation. The computational exploration of the photophysical properties of all the designed complexes suggest that the character of the low-lying singlet state represent the main factor affecting the region of absorption. In particular, for some of the Ir(III)-based complexes the change of the band character from mixed MLCT/LLCT to almost exclusively LLCT is essential for red-shifting the maximum absorption wavelength together with the destabilization of HOMO thus reducing the HOMO-LUMO energy gap; similarly, the replacement of Ir(III) with Os(II) converts the character of the band to mainly MLCT. The computed spin–orbit coupling constants and the triplet states’ energy confirm that all the designed complexes could, in principle, be able to generate the cytotoxic singlet oxygen under one-photon excitation by energy transfer from the triplet state of the photosensitizer to molecular oxygen, while the production of other types of ROS is precluded, similarly to the reference complex.

Medicinal Properties of Cobalt and Copper Nanoparticles Synthesized Using Limonia acidissima Leaf Extract

Aim: The present investigation was undertaken to synthesize Cobalt and copper nanoparticles (NPs) using Limonia acidissima L. leaf extract and to test their few medicinal properties like antimicrobial antioxidant and anti-diabetic activities. Methodology: Limonia acidissima plant leaves were collected from the vicinity of the College and the study was completed in 11 months. The hot aqueous leaf extract and soxhlet extract using ethyl acetate as solvent were prepared. Phytochemical analysis of the leaf extract showed the presence of Tannins, Flavonoids, Alkaloids and absence of Phenols. The leaf extract was then used to make Cobalt and copper nanoparticles (NPs) using Cobalt acetate and Copper sulphate respectively. Results: The formation of NPs was checked by color change and confirmed with UV–visible spectrophotometry. The typical peaks of Co-NPs were detected in the range of maximum wavelength between 380-520 nm and that for Cu NPs was detected between 260-580 nm. The antimicrobial activity of the synthesized NPs of both metal oxides was then tested against Gram positive and Gram negative bacteria and also against two Candida sps. Cobalt NPs exhibited strong antimicrobial activity against all tested organisms but Copper NPs showed no antimicrobial activity. The both NPs were also tested for antioxidant and anti-diabetic properties. Comparatively the Copper NPs possessed higher antioxidant and anti-diabetic activity than the cobalt nanoparticles. Conclusion: Thus, this underutilized plant from India can be further exploited for more medicinal properties and bring it into pharmaceutical usage.

UV Spectrophotometric Method Development and Validation of Butorphanol Tartrate in Bulk Drug and Pharmaceutical Formulation

The present research work discusses the development and validation of a UV spectrophotometric method for butorphanol tartrate. Simple, accurate and cost efficient spectrophotometric method has been developed for the estimation of butorphanol tartrate in tablet dosage form. The optimum conditions for the analysis of the drug were established. The maximum wavelength (λ max) was found to be 278nm. The percentage recovery of butorphanol tartrate was in the 100.016±0.68. Beers law was obeyed in the concentration range of 2-12μg/ml. Calibration curves shows a linear relationship between the absorbance and concentration. The line equation y = 0.0674x - 0.0057 with r2 of 0.9998was obtained. Validation was performed according to ICH guidelines for linearity, accuracy, precision, LOD and LOQ. The sample solution was stable up to 36 hours. The proposed method may be suitable for the analysis of butorphanol tartrate in tablet formulation for quality control purposes.
 Keywords: Butorphanol tartrate, Validation, Precision, Accuracy, LOQ, LOD, ICH guidelines.

Simplified uv spectrophotometric analysis of abiraterone acetate in bulk and formulations

Abiraterone acetate is an orally administered selective androgen biosynthesis inhibitor It is an irreversible inhibitor of cytochrome CYP17AThis enzyme is expressed in testicular, adrenal, and prostatic tumour tissues and is required for androgen biosynthesis.Abiraterone is used in combination with prednisone to treat a certain type of prostate cancer that has spread to other parts of the body.A Novel, simple, accurate, precise and reproducible UV spectrophotometric method has been developed and validated for estimation of Abiraterone acetate bulk and its formulations. After determining the solubility we had selected methanol as a solvent and Abiraterone acetate has absorbance at the wavelength of maximum ?max254nm. The drug was characterized by the melting point test. Proposed method was precise with RSD less than 2%. linearity test was approved within the range of 10-60µg/ml for with the correlation coefficient (R2) of 0.9991. Accuracy was 100.03%. LOD and LOQ were 0.006µg/ml and 0.018µg/ml respectively. The spike recovery of Abiraterone acetate in tablet was 99.88%.

Highly efficient donor-acceptor configurated Nicotinaldehyde-based small molecules for NLO materials: Base-free deformylation and DFT study

In the current study, 6-methyl nicotinaldehyde derivatives (MNP-BTMP) were synthesized by using the Suzuki- cross-coupling method which involved deformylation approach. The FTIR, UV–Visible, 1HNMR and 13CNMR spectroscopic analyses were performed to validate the structures of newly synthesized derivatives. Additionally, the density functional theory (DFT) approach at M06/6–311G(d,p) level was utilized in order to calculate their optoelectronic and nonlinear optical (NLO) properties. Consequently, their HOMO-LUMO band gaps (Egap) were obtained in the range of 4.77–5.55 eV. A significant charge transfer from HOMO towards LUMO was investigated which was further supported by DOS. Moreover, they exhibited the maximum absorption wavelengths (λmax) in the UV- Vis region as 269.989–303.496 nm. Among the derivatives, BTMP was found with the least energy gap (4.77 eV) and the red-shifted absorption spectra (λmax =303.496 nm) as compared to other derivatives. Owing to these unique properties, BTMP was also found with significant linear polarizability ⟨α⟩ and hyperpolarizability (βtot and γtot) values i.e., 2.816×10−23, 1.855 × 10−30 and 4.553 × 10−35esu., respectively among the titled compounds. These findings indicated the potential use of these organic derivatives in the NLO applications.

A PCF Sensor Design Using Biocompatible PDMS for Biosensing.

A novel photonic crystal fiber (PCF) sensor for refractive index detection based on polydimethylsiloxane (PDMS) is presented in this research, as well as designs for single-channel and dual-channel structures for this PDMS-PCF sensor. The proposed structures can be used to develop sensors with biocompatible polymers. The performance of the single-channel PDMS-PCF sensor was studied, and it was found that adjusting parameters such as pore diameter, lattice constant, distance between the D-shaped structure and the fiber core, and the radius of gold nanoparticles can optimize the sensor's performance. The findings indicate that the detection range of the single-channel photonic crystal is 1.21-1.27. The maximum wavelength sensitivity is 10,000 nm/RIU with a resolution of 1×10-5 RIU, which is gained when the refractive index is set to 1.27. Based on the results of the single-channel PCF, a dual-channel PDMS-PCF sensor is designed. The refractive index detection range of the proposed sensor is 1.2-1.28. The proposed sensor has a maximum wavelength sensitivity of 13,000 nm/RIU and a maximum resolution of 7.69×10-6 RIU at a refractive index of 1.28. The designed PDMS-PCF holds tremendous potential for applications in the analysis and detection of substances in the human body in the future.

Eco-friendly synthesis of fluorescent cobalt-doped manganese ferrites for thermo-therapeutic applications

The synthesis of high-quality nanoparticles for biomedical applications through environmentally friendly methods is a major challenging task. In this work, oxidative precipitation and a novel method, oxidative hydrothermal synthesis, are explored as one-pot eco-friendly synthesis routes to obtain single phase multicore-like and single-core citrate-stabilized cobalt and/or manganese-doped ferrite (CoxMn1-xFe2O4, 0 ≤ x ≤ 1) nanoparticles, respectively. The Co2+/Mn2+ ratio and synthesis method were found to influence the nanoparticles' morphology and structure, with oxidative precipitation producing multicore-like structures and hydrothermal synthesis yielding single-core particles with crystalline sizes in the range of 2 − 10 nm and 4 − 11 nm, respectively. Inductively coupled plasma optical emission spectrometry (ICP-OES) indicated a composition near the expected values. Mixed ferrites displayed improved saturation magnetization up to 60 A.m2/kg, exhibiting superparamagnetism at room temperature. The particles’ stability was evaluated in physiological pH, and the mixed ferrites displayed intrinsic fluorescence emission in the violet-green range with a maximum wavelength near 425 nm. The cobalt and/or manganese-doped ferrites were evaluated for magnetic hyperthermia and photothermia, displaying high heating efficiency for several alternating magnetic field conditions (up to ∼2.5 nHm2/kg) compatible with biological applications, and high light-to-heat conversion efficiency (up to ∼53%) with near infrared (NIR) laser irradiation at 808 nm. Hereby, the oxidative precipitation and oxidative hydrothermal synthesis are promising eco-friendly methods for the development of crystalline citrate-stabilized cobalt and/or manganese-doped ferrites with multicore-like and single-core spherical morphology, respectively, without requiring additional post-synthesis treatments and with suitable properties for biomedical applications, such as magnetic hyperthermia, photothermia and as prospective fluorescent probes for bio-imaging.

Surface plasmon resonance methane sensor based on the D-type photonic quasi-crystal fiber with double-layer films

A high-sensitivity photonic quasi-crystal fiber surface plasmon resonance (PQF-SPR) methane sensor is designed and analyzed. The six-fold Penrose PQF has a D-type structure with two grooves on which TiO2 and Au films are deposited, and methane-sensitive film containing cryptophane-E is coated on the surface of the D-type structure. The characteristics of the sensor are analyzed by the finite element method and the influence of different coating materials (Au-TiO2, Au-MgF2, Au-ITO) on the sensitivity and FOM of the sensor is analyzed and compared. The results show that the PCF-SPR sensor with the dual Au-TiO2 film has better sensing properties. The maximum wavelength sensitivity and average wavelength sensitivity reach 40 nm/% and 34.74 nm/% in the methane concentration range of 0–3.5 % respectively. These properties are significantly better than those of similar sensors reported recently, and the sensor thus has large potential in the development of high-sensitivity and miniaturized methane sensors.

Computational analysis of ligand design for Ru half-sandwich sensitizers in bulk heterojunction (BHJ) solar cells: Exploring the role of –NO2 group position and π-conjugation in optimizing efficiency

Bulk Heterojunction (BHJ) solar cells offer cost-effective photovoltaic solutions, flexible manufacturing, and improved efficiency with reduced environmental impact. Organometallic half-sandwich complexes, specifically a series of monometallic ruthenium complexes (Ru(1)–Ru(6)), have emerged as promising candidates for BHJ solar cells due to their outstanding charge transport properties. This study utilised Density Functional Theory (DFT) calculations with the B3LYP functional and SDD basis set augmented with 6-31 + G(d,p) to assess these Ru complexes with various N,O-chelating ligands, featuring distinct π-conjugated systems and positions of nitro groups, for BHJ solar cell applications. Our investigation focused on elucidating their electronic structures, identifying key electrophilic and nucleophilic sites, and exploring their optical properties. Our findings indicate that these complexes have maximum absorption wavelengths (λmax) ranging from 702 to 1083 nm, highlighting their strong photon absorption capabilities. Specifically, Ru(6), which includes the NO2 group, exhibits the narrowest energy gap but shows relatively lower values for oscillator strengths (f) and light harvesting efficiencies (LHE), indicating efficient light absorption but reduced energy conversion efficiency. In contrast, Ru(3), lacking the NO2 group but featuring enhanced π conjugation through cyclisation, demonstrates the widest energy gap yet boasts the highest values for f and LHE, suggesting superior efficiency in converting absorbed energy into electronic energy. These results emphasise the crucial role of ligand π-conjugation in enhancing energy conversion efficiency, while the strategic positioning of the NO2 group aids effective light absorption. Our study offers valuable insights into the design principles for optimizing organometallic ruthenium complexes in BHJ solar cell applications.

Biisoindolylidene solvatochromic fluorophores: Synthesis and photophysical properties

Environment-sensitive fluorescent probes are commonly utilized in various fields, including fluorescence sensing and imaging. This paper describes the synthesis and photophysical properties of a novel class of solvatochromic fluorophores that incorporate biisoindolylidene as the core backbone. This study investigates the structure-property relationships of these newly developed fluorophores. The central biisoindolylidene acts as an efficient electron acceptor, and by modifying the aryl ring substituent at the 3,3′ position, the photophysical properties of the fluorophores can be significantly enhanced, particularly in terms of photoluminescence quantum efficiency. Furthermore, when an electron-donor group replaces the aryl ring at the 3,3′ position, intriguing solvatochromic behavior is observed. This leads to a red-shift in the maximum emission wavelength and an increase in the Stokes shift with increasing solvent polarity. In solvent dimethyl sulfoxide (DMSO), the maximum emission wavelength can reach up to 750 nm, with a Stokes shift of approximately 150 nm. Finally, the potential application of the fluorophore in the detection of volatile acids is explored in a preliminary manner.

D-π-A type dicyanoethylene derivatives modified by tetraphenylethylene exhibiting aggregation-induced emission and high-contrast mechanofluorochromism

Based on a rational design strategy by combining an electron-withdrawing dicyanoethylene unit and electron-donating tetraphenylethylene moiety, we successfully synthesized two π-conjugated molecules Ph-TPE-MMN and NA-TPE-MMN. According to the optical research and theoretical calculation results, they had highly distorted conformations, D-A type molecular structure and definite intramolecular charge transfer (ICT) properties. Moreover, two molecules Ph-TPE-MMN and NA-TPE-MMN showed aggregation-induced emission (AIE) properties in the THF/water mixture at higher fw (water fraction). Ph-TPE-MMN and NA-TPE-MMN also exhibited fluorescence response to external force. The emitting color of both had changed greatly before and after grinding. The maximum emission wavelengths of Ph-TPE-MMN and NA-TPE-MMN were redshifted by 46 nm and 33 nm, respectively, implying high-contrast mechanofluorochromism. Notably, mechanofluorochromic process also showed a good reversible. XRD experiments indicated that mechanofluorochromic mechanism originated from changes in molecular stacking in solid state.

PCF Based Four-Channel SPR Biosensor With Wide Sensing Range.

In this article, we have demonstrated a highly sensitive four-channel photonic crystal fiber (PCF) based surface plasmon resonance (SPR) biosensor which can detect four different analytes simultaneously. To ease practical implementation, four analyte sensing layers and plasmonic materials such as gold (Au) and gold (Au) with Tantalum Pentoxide (Ta2O5) are placed on the exterior of the four arms of the square shaped structure. The sensor's structure consists of only nine circular air holes, making it simple and easy to fabricate using currently available technologies. Finite element method (FEM) based numerical analysis is used to evaluate the sensing performance of the proposed sensor. With optimum structure parameters, the sensor achieves maximum wavelength sensitivity of 11000, 25000, 11000 and 25000 nm/RIU for Channel-1, Channel-2, Channel-3, and Channel-4 respectively. It shows maximum amplitude sensitivity of 803.732, 709.171, 803.827, 709.146 RIU -1 for Channel 1, 2, 3, and 4 respectively. It also shows maximum FOM of 232.55, 352.36, 231.57, 352.36 RIU -1 in Ch-1, Ch-2, Ch-3 and Ch-4 respectively. Moreover, the proposed sensor shows a wide range of refractive index sensing capability from 1.30 to 1.41. Due to multi-analyte detection capability, large sensing range, and excellent sensitivity the proposed sensor unfolds unrivalled capacity of detecting chemicals, carcinogenic agents, biomolecules, and other analytes.

Adsorption of Remazol Blue And Indigosol Yellow Mixed Dyes Using Bidara Arab Leaves (Ziziphus spina-christi)

In this study, the adsorption of Remazol Blue and Indigosol Yellow using Bidara Arab leaves (Ziziphus spina-christi) as adsorbents was investigated through batch adsorption. The experimental parameters included contact time, adsorbent mass, initial concentrations, and pH. UV-Vis spectrophotometer was employed to measure the adsorption results at the maximum wavelength of each dye. The research was conducted in triplicate, and a t-test, "Paired Two Sample for Means", with a standard deviation <2% was employed for statistical analysis. Optimal adsorption conditions were achieved at a contact time of 45 minutes, an adsorbent mass of 45 mg, an initial concentration of 30 ppm, and a pH of 3. The results indicated that Bidara Arab leaves effectively reduced the concentration of the mixed dyes with %decoloration up to 99,79% on Remazol Blue and 99,50% on Indigosol Yellow.

IDENTIFIKASI RHODAMIN B PADA LIPSTIK YANG BEREDAR DI KOTA BENGKULU DENGAN METODE SPEKTROFOTOMETRI UV-VISIBEL

The use of the dye rhodamine B as a color additive in cosmetics has been prohibited by the Regulation of the Head of the Food and Drug Monitoring Agency (BPOM) Number: HK.00.05.42.1018 concerning Additional Ingredients in Cosmetics, because rhodamine B has carcinogenic properties if used long term in the body. In this research, 10 lipstick samples were used purposively obtained from the market in Bengkulu City. Lipstick samples were selected based on the criteria that they did not meet BPOM distribution requirements. Determination of rhodamine B levels was carried out using the UV-Visible Spectrophotometry method. The maximum wavelength used in the identification of Rhodamine B is 554 nm. The test results of ten lipsticks showed that nine lipsticks contained rhodamine B, in lipsticks with codes L2, L3, L4, L5, L6, L7, L8, L9 and L10 with a percentage of 0.0058%-0.0242%, and only one sample that was identified negative, L1 with an absorbance value of 0.364 with a percentage of 0%. In this study it can be concluded that there were 9 samples of 10 lipstick samples that were identified as containing Rhodamine B quantitatively.

Influence of external electric field on properties of Cyclotriparaphenyl[6]carbon

Cyclotriparaphenyl[6]carbon is a hypothetical derivative compound of cyclo[12]carbon, in which three CC triple bonds are replaced by three benzene rings. Comprehensive investigations of influence of external electric field (EEF) on cyclotriparaphenyl[6]carbon have been performed from theoretical aspect in this work. The maximum appropriate applied electric field strength is 0.0265 a.u., electron detachment will occur when EEF exceeds this value. When the EEF is in the range of 0–0.0265 a.u., with the increase of EEF, the shape of cyclotriparaphenyl[6]carbon turns from a circle to oval, the HOMO-LUMO gap gradually decreases from 6.046 eV at 0 a.u. to 2.322 eV at 0.0265 a.u., and its absorption band extends to VL (visible light) region and near-infrared region little by little. When the EEF are 0.025 a.u. and 0.0265 a.u., its maximum absorption wavelengths are 1220.6 nm and 1383.5 nm, respectively. HOMA (Harmonic oscillator measure of aromaticity), AV1245 and electron localization function (ELF) calculation results indicate that cyclotriparaphenyl[6]carbon has no aromaticity in the EEF range of 0–0.0265 a.u.. The compound exhibitspromising potential forapplication inthefield of colordevelopingcompound materials.

Structure–Property Relationships of Solution‐Processable Diarylethene‐Based Main‐Chain Photochromic Polymers

AbstractA series of alternating copolymers of a dithienylethene with di‐n‐alkyl‐fluorene (P1–P3), di‐n‐hexylphenylene (P4), 9‐heptadecanylcarbazole (P5), and 4,8‐bis(3,5‐dioctyl‐2‐thienyl)‐1,5‐dithia‐s‐indacene (P6) are designed, synthesized, and characterized. All of the polymers are soluble in common organic solvents such as chloroform, dichloromethane, toluene, and tetrahydrofuran. The side‐chain length affected the solubility of the polymer, molecular weight, and the glass transition temperature. Solutions of P1–P6 show photochromism with high quantum yields of 6‐π electrocyclization (41–87%) and cycloreversion (0.4–1.1%). These polymers also formed uniform thin films and the rates of solid state photoisomerization are measured relative to P4, which has the highest cyclization and cycloreversion rates. The color of the photochromic polymer is tuned according to the comonomer and the maximum absorption wavelength ranged from 569 to 675 nm in the closed isomeric form. All the polymers are thermally stable and show no signs of photodegradation after being exposed to UV‐light for 120 min in air. Based on these promising results, these polymers may be useful for multifunctional organic electronic devices.

Change in Osmotic Pressure Influences the Absorption Spectrum of Hemoglobin inside Red Blood Cells.

Absorption spectra of red blood cell (RBC) suspensions are investigated in an osmolarity range in the medium from 200 mOsm to 900 mOsm. Three spectral parameters are used to characterize the process of swelling or shrinkage of RBC-the absorbance at 700 nm, the Soret peak height relative to the spectrum background, and the Soret peak wavelength. We show that with an increase in the osmolarity, the absorbance at 700 nm increases and the Soret peak relative height decreases. These changes are related to the changes in the RBC volume and the resulting increase in the hemoglobin intracellular concentration and index of refraction. Confocal microscopy and flow cytometry measurements supported these conclusions. The maximum wavelength of the Soret peak increases with increasing osmolarity due to changes in the oxygenation state of hemoglobin. Using these spectrum parameters, the process of osmosis in RBCs can be followed in real time, but it can also be applied to various processes, leading to changes in the volume and shape of RBCs. Therefore, we conclude that UV-Vis absorption spectrophotometry offers a convenient, easily accessible, and cost-effective method to monitor changes in RBC, which can find applications in the field of drug discovery and diagnostics of RBC and hemoglobin disorders.

In situ detection of spatial distribution information of temperature-pH-strain of sandstone cultural relics

To monitor in situ the temperature, pH, and micro-strain change information of sandstone artifacts in the process of oxalic acid corrosion, the temperature, pH, and micro-strain fiber Bragg grating (FBG) sensors are developed. A theoretical model of the sensors is established. The surface morphology, material composition, pore structure, temperature, pH, and micro-strain of sandstone corroded by oxalic acid solutions of different concentrations are investigated. The experimental results show that the higher the concentration of oxalic acid, the stronger the corrosiveness of the sandstone. Ferrous oxalate and calcium oxalate produced by corrosion continuously precipitate from the inside of the rock, and the dual reaction of crystallization and dissolution occurs, reducing the proportion of fine pores in the rock pore suction and gravity. The oxalic acid solution is transported to the middle of the sandstone (3 cm) and undergoes the strongest chemical reaction with ore particles and debris, resulting in the maximum wavelength drift of the temperature, pH, and micro-strain sensors. The results of this study provide important support for analyzing the acid dissolution mechanism of stone cultural relics and the preventive protection of cultural relics.

Quantum Dot Modification of Large Area Graphene Surfaces via Amide Bonding

AbstractLarge‐area graphene grown by chemical vapor deposition is functionalized by p‐aminophenyl groups via the diazonium‐route. Subsequently, carboxylic acid‐modified CdSXSe1‐X/ZnS dots (QDs) with maximum emission wavelengths of 540 nm and 630 nm are immobilized via amidation reaction to the amino‐functionalized graphene on the copper growth substrate forming stable covalent bonds in all functionalization steps. After immobilization of the QDs, the functional QD/graphene stack is available for transfer from the growth substrate onto any other substrate. In this study, the QD‐modified graphene is transferred to a Si wafer with surface oxide without losing the QD modification. The successful binding of the QDs onto the functionalized graphene is characterized by their vibrational signature using Raman backscattering and infrared‐spectroscopic ellipsometry and by their specific light emission as measured by photoluminescence (PL) spectroscopy.

Synthesis, solvent role in TD-DFT (IEFPCM model), fluorescence and reactivity properties, topology and molecular docking studies on sulfathiazole derivative

A new class of Schiff base, 4-(butan-2-ylideneamino)-N-(thiazol-2-yl) benzenesulfonamide (EMKTH) was synthesized from sulfathiazole by simple condensation with methyl ethyl ketone. The molecular structure was characterized by infrared, 1H and 13C NMR, and UV–visible spectroscopic studies. These results were compared with theoretical values. Density functional theory (DFT) calculations were performed to determine the structure and reactivity of the molecule. Further, HOMO-LUMO, MEP, and NBO calculations were performed on this system to examine the electronic and chemical properties of this EMKTH system. The UV spectra were analyzed at ambient temperature to determine the electronic absorption maximum using TD-DFT. In the UV study, there was more solvent interaction in the solvent phase than in the gas phase, which is where the maximum wavelength was observed. Docking simulations were performed on the target protein (1W3R) in order to evaluate the binding affinity of EMKTH. It was found that the target protein had a larger energy of −3.99 kcal/mol. The findings showed that there is a significant correlation between the experimental and theoretical values. The molecule's effective charge transfer mechanism, which accounts for its high chemical reactivity, was suggested by a small orbital gap. The synthesized molecule EMKTH exhibited both intra- and intermolecular charge transfer capabilities in line with the NBO results. Analysis of the EMKTH compound's molecular electrostatic potential (MEP) revealed its reactive sites.