Redistribution Of Electron Density Research Articles

Comparative analysis of absorption resonances between carbynes and cyclo[n]carbons.

Two approaches are presented here to analyze the absorption resonances between carbynes and cyclo[n]carbons, namely the analytical tight-binding model to calculate the optical selection rules of cumulenic atomic rings and chains and theab initiotime-dependent density functional theory for the optical investigation of polyynic carbon ring and chains. The optical absorption spectra of the carbon ring match that of the finite chain when their eigen energies align following theNring= 2Nchain+ 2 rule, which states that the number of atoms in an atomic ringNringis twice the number of atoms on a finite chainNchainwith two additional atoms. Two representative atomic chains are chosen for our numerical calculations, specifically carbynes withN= 7 and 8 carbon atoms as optical resonance spectra match to a recently synthesized carbon ring called cyclo$[18]$carbon. Despite the mismatch in resonance peaks, molecular orbital transitions of both carbynesN= 7 and 8 and cyclo[n]carbons reveal a wave function symmetry change from inversion to reflection and vice versa for allowed molecular orbital transitions, which results in electron density redistribution along the polyynic carbyne axis or the cyclo[n]carbons circumference. Our investigation of the correlation of optical absorption peaks between carbynes and cyclo[n]carbons is a step towards enhancing the reliability of allotrope identification in advanced molecular device spectroscopy. Moreover, this work could facilitate the non-invasive, rapid and crucial assessment of these sensitive 1D allotropes by providing accurate descriptions of their electronic and optical properties, particularly in controlled synthesis environments.

Charge Redistribution in Mechanochemical Reactions for Solid Interfaces.

Mechanochemical strategies are widely used in various fields, ranging from friction and wear to mechanosynthesis, yet how the mechanical stress activates the chemical reactions at the electronic level is still open. We used first-principles density functional theory to study the rule of the stress-modified electronic states in transmitting mechanical energy to trigger chemical responses for different mechanochemical systems. The electron density redistribution among initial, transition, and final configurations is defined to correlate the energy evolution during reactions. We found that stress-induced changes in electron density redistribution are linearly related to activation energy and reaction energy, indicating the transition from mechanical work to chemical reactivity. The correlation coefficient is defined as the term "interface reactivity coefficient" to evaluate the susceptibility of chemical reactivity to mechanical action for material interfaces. The study may shed light on the electronic mechanism of the mechanochemical reactions behind the fundamental model as well as the mechanochemical phenomena.

Breaking hydrogen bond in metal free carbon nitride to induce peroxymonosulfate nonradical activation: Surface-mediated electron transfer

Breaking hydrogen bond in metal free carbon nitride (CN) to increase peroxymonosulfate (PMS) adsorption for surface-mediated electron transfer has been challenging. Herein, we incorporated N−CN monomer into CN to break hydrogen bond by the introduction of polyvinylpyrrolidone (PVP). The developed nonradical oxidation system achieved selective decomposition of highly hydrophilic contaminants and efficient removal of chemical oxygen demand (58.0%), total phosphorus (88.1%), ammonia nitrogen (100.0%) and total nitrogen (67.8%) from the secondary effluent in a continuous flow reactor. This was attributed to that the breakage of hydrogen bond accelerated the redistribution of electron densities at C and N sites, leading to an increase in the adsorption energy of N site to PMS. This promoted the formation of PVP/CN-PMS* complex for the selective and efficient removal of organics and inorganics. This work provided a new perspective for the selective and long-term treatment of practical wastewater.

Microwave construction of the 3D porous interconnected structure of NiCoCr medium-entropy alloy with ultra-high specific capacity for supercapacitors and electrocatalysis

The effective design of bifunctional electrodes with unique morphology and remarkable electrochemical properties for energy conversion and storage devices is a promising but challenging endeavor. Herein, self-supporting NiCoCr medium-entropy alloy (MEA) with a hierarchical porous network structure was in situ synthesized on nickel foam (NiCoCr/NF) by a simple and rapid microwave route. The optimal NiCoCr/NF presented an ultra-high specific capacity of 3011.8 C g−1 (1 A g−1) and outstanding charge/discharge sustainability (83.4% retention at 10 A g−1 over 50,000 cycles) due to its multi-component synergistic effect and hierarchical porous structure. Meanwhile, subtle lattice distortions and electron density redistribution in the NiCoCr MEA tuned electronic structures, resulting in a low overpotential and Tafel slope. Aqueous and solid-state asymmetric supercapacitors were fabricated by using NiCoCr/NF as a cathode and Bi/NF as an anode. The aqueous supercapacitor displayed an exceptional energy density of 314.4 Wh kg−1 at a power density of 800 W kg−1 with 81.8% retention at 10 A g−1 over 20,000 cycles. This study provides a new strategy for the efficient synthesis of electrode materials with interconnected network structures and paves the way for the broader application based on medium-entropy and high-entropy materials as promising candidates for future energy storage devices.

Regulation of electron density redistribution for efficient alkaline hydrogen evolution reaction and overall water splitting

The rational design of morphology and heterogeneous interfaces for non-precious metal electrocatalysts is crucial in electrochemical water decomposition. In this paper, a bifunctional electrocatalyst (Ni/NiFe LDH), which coupling nickel with nickel–iron layer double hydroxide (NiFe LDH), is synthesized on carbon cloth. At current density of 10 mA cm−2, the Ni/NiFe LDH exhibits a low hydrogen evolution reaction (HER) overpotential of only 36 mV due to the accelerated electrolyte penetration, which is caused by superhydrophilic interface. Moreover, an alkaline electrolyzer is formed and provide a current density of 10 mA cm−2 with a voltage of only 1.49 V. It is confirmed by the density functional theory (DFT) that electron from the Ni layer is transferred to NiFe LDH layer, redistributing the local electron density around the heterogeneous phase interface. Thus, the Gibbs free energy for hydrogen adsorption is optimized. This work provides a promising strategy for the rational regulation of electrons at heterogeneous interfaces and the synthesis of flexible electrocatalysts.

Poly(2-hydroxyethyl methacrylate)/BN nanohybride: Enhanced adsorption of antibiotic pollutant removal from wastewater

Increasing wastewater pollution by pharmaceutical waste poses a serious threat to environmental safety and public health, so sorbents with high adsorption capacity and removal efficiency are in high demand. To address this important problem, a novel pellet sorbent containing (2-hydroxyethylmethacrylate)-modified BN nanoparticles (pHEMA/BN) was produced by a combination of CVD synthesis (BN), solution method (pHEMA/BN nanoparticles) and uniaxial pressing (pHEMA/BN pellets) and studied for the adsorption of tetracycline (TC) and linezolid (LNZ) from aqueous solutions. Characterization techniques, including scanning electron microscopy, Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy, have provided insight into adsorbent microstructure and specific surface area. At an initial antibiotic concentration of 100 mg/L, pHEMA/BN adsorbent demonstrated an 84–88 % increase in equilibrium adsorption capacity after 24 h and an 86–89 % increase in antibiotic removal efficiency compared to unmodified BN. Molecular dynamics calculations revealed robust interactions between the polymer and BN, accompanied by an electron density redistribution. And density functional theory calculations showed the formation of multiple hydrogen bonds between the polymer hydroxyl groups and the antibiotic functional groups. Adsorption kinetics analysis suggested that pHEMA/BN adsorption involves both physical interaction and chemisorption. The pHEMA/BN material demonstrates good reusability with an adsorption efficiency >90 % after three sorption cycles with sorbent regeneration between cycles. These results highlight the high potential of pHEMA/BN adsorbents for practical applications in drinking water and wastewater treatment, offering versatility and efficiency in the pharmaceutical contaminant adsorption, thereby facilitating the development of more cost-effective and sustainable wastewater treatment methods compared to conventional adsorbents.

Interaction of electrolyte molecules with the surface of porous carbon: NMR study

Electrochemical double-layer capacitors use porous carbons as the electrode material, and improving their performance requires an understanding of the electrolyte−carbon surface interactions. 13C, 14N, and 11B NMR spectroscopy were used to investigate the behaviour of the electrolytes [C(OCH3)3NH3]+Cl- and [N(CH2CH3)]+BF4- on the surface of porous carbon in D2O solutions. A chemical shift of 13C has been found in the fragments N–C, indicating electron density redistribution between nitrogen atoms and alkyl fragments. The presence of a signal with a chemical shift of d = 7.7 confirms the structuring of the electrolytic layer of water solution [N(CH2CH3)]+BF4-.

4a,4b-Dihydrophenanthrene → cis-stilbene photoconversion: TD-DFT/DFT study.

DHP → CS photoconversion was analyzed in terms of electron density redistribution for the first time. The following explanation for the non-recovery of the C4a-C4b bond upon CS relaxation is proposed: during this process, the Coulomb repulsion energy between these pairs of atoms increases by almost one and a half times, and their bonding by an electron at LUMO is insufficient to recover the C4a-C4b bond. According to calculations, upon CS relaxation, the linker connecting the benzene rings undergoes significant structural changes. In this case, the distance between the C4a and C4b atoms increases from 3.00Å to 3.28Å. Calculations showed that the C4a-C4b vibration of the DHP bond has a very low intensity. Therefore, thermal motion does not contribute to the rupture of this bond. All calculations were performed using the Gaussian16 software package at the B3LYP/6-311 + + G(d,p)/IEFPCM theory level. B3LYP was the only hybrid functional supported by Gaussian16, which ensured the cleavage of the C4a-C4b bond of DHP while optimizing its S1 excited state. A quantitative description of the redistribution of electron density in the studied conformers was carried out using the analysis of the NPA of atomic charges. Cyclohexane was used as an implicitly specified non-polar solvent. Visualization of molecular orbitals, and electron densities, as well as plotting of calculated IR spectra, were performed using the Gaussview6 software package.

Excited state dependent fast switching NLO behavior investigation of sp2 hybridized donor crystal as D-π-A push–pull switches

This research focused on the investigating electronic and optical properties of designed chromophores (TPTP1-TPTP5) to involve their comprehensive analysis, including geometry optimization, UV–Vis spectroscopy, analysis of the transition density matrix (TDM), and exploration of their nonlinear optical (NLO) responses. The chromophore TPTP1 and TPTP2 exhibit significant transitions, making them suitable for optical switching applications. The chromophore TPTP5 stood out with high values for linear polarizability (<α0>, 8.53 × 10-24 esu), first order polarizability β0 (3.86 × 10-24 esu), and second order hyperpolarizability (γ0, 6.41 × 10-24 esu), making it notable for its nonlinear optical response. A positive correlation was observed between their vertical ionization potential (VIP) and the γ0 related NLO response, indicating that higher VIP values correspond to stronger γ0 responses. Their UV–Vis spectroscopy was employed to examine the absorption properties of the chromophores, revealing the wavelengths (λmax) at which they absorbed light and their potential for light harvesting applications. The analysis of the TDM allowed for a deeper understanding of the redistribution of electron density during electronic transitions within the chromophores. This analysis provided valuable insights into the characteristics and nature of their excited states. Additionally, the research investigated the NLO responses of the chromophores, particularly focusing on their third harmonic generation (THG) properties. These NLO properties are crucial for potential applications in optical switches, frequency conversion, and optical signal processing. Overall, the findings from this research contribute to a comprehensive understanding of the electronic and optical properties of the designed chromophores. The obtained results open up new possibilities for their utilization in various technological fields, including light harvesting, photonics, and nonlinear optics.

Self‐Assembled 3D N/P/S‐Tridoped Carbon Nanoflower with Highly Branched Carbon Nanotubes as Efficient Bifunctional Oxygen Electrocatalyst Toward High‐Performance Rechargeable Zn‐Air Batteries

AbstractHeteroatom doping and 3D nanostructures with large specific surface area and hierarchical porous structure can synergically improve oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). In this study, the 3D N/P/S‐tridoped nanoflower with highly branched carbon nanotubes bifunctional catalyst (Co/SP‐NC) is prepared by a simple self‐assembly pyrolysis method. The powerful driving force of coordination interaction of ammonium ion can promote the self‐assembly of 2D ZnCo‐ZIF nanosheets into 3D ZnCo/S‐ZIF nanoflowers at room temperature stirring. The 3D ZnCo/S‐ZIF nanoflower surface is driven by sodium hypophosphite to form highly branched carbon nanotubes during the pyrolysis process. Moreover, Density functional theory (DFT) calculations also confirm that the simultaneous introduction of N/P/S can promote the redistribution of electron density at the catalyst interface. The proper P‐doping not only enhances the electronic conductivity of the substrate, but also facilitates the charge transfer in the OER/ORR process. Therefore, Co/SP‐NC cathode assembled zinc‐air batteries (ZABs) have a higher power density (187 mW cm−2), a larger specific capacity (801 mAh gZn−1) and excellent cycle stability compared to Pt/C‐RuO2 assembled ZABs. This work will pave the way to regulate the components interactions by designing 3D hierarchical porous structures.

Electrochemical Analysis in Charge-Transfer Science: Polarity at Electrode Surfaces Affect Electrochemical Analyses for Charge-Transfer Systems

Electrochemical analysis is a vital component of the science of charge transfer (CT), and its importance cannot be overstated. Many fields, including energy science, photoredox and electrocatalysis, biomedical sensor development, environmental engineering, and electronics, rely heavily on CT and require accurate electrochemistry. [Phys. Chem. Chem. Phys. 2020, 22, 21583-21629] As a result, it is critical to pay close attention to the details of collecting, implementing, and interpreting electrochemical results to advance this broad field of science and engineering. [Current Opinion in Electrochemistry 2022, 31, 100862]The interfaces of an electrochemical cell present specific challenges for the interpretation and applicability of the analysis. The polarity of the medium on the electrode surface is not the same as the polarity of the bulk medium, and this has a significant influence on the behavior of charged and dipole species. Solvation in a condensed medium controls the dynamics of processes involving CT, including intramolecular redistribution of electron density. Polarity affects several properties of solvated species, including solubility, reactivity, electrochemical potential, and spectral transitions. [J. Phys. Chem. B 2023, 127, 6, 1443–1458]To understand changes in electrochemical potential during oxidation and reduction, it is important to analyze the relationship between the bulk electrolyte concentration and the Born microenvironmental polarity experienced by the species analyzed in the diffuse Helmholtz layer and at the surface of the working electrode during the heterogeneous steps of CT. This analysis can be used to assess the polarity experienced by redox species on the surface of polarizing working electrodes.Another critical issue in electrochemical analysis is the liquid junction that connects two different solutions, typically through a porous medium. Differences in the transport properties and activity of ions on both sides of the junction create a potential, known as the liquid potential (ELJ), which contributes to the measured voltage. To minimize ELJs, a miscible solvent solution and an electrolyte composed of ions with the same mobility throughout the transition can be used. ELJs can also be eliminated using a cell configuration with a pseudo-reference electrode that does not contain a liquid interface. However, the potential of pseudo-reference electrodes depends on the composition of the sample solution in which they are immersed, so care must be taken when interpreting the measured values.Overall, electrochemical analysis is a complex and critical part of CT science, and its accurate implementation is essential in advancing this broad field of science and engineering. Understanding the influence of the polarity of the medium, the relationship between the bulk electrolyte concentration and the Born microenvironmental polarity, and the liquid junction is crucial for interpreting electrochemical results and evaluating CT thermodynamics.

Interaction of magnesium ions with semiquinone radicals of tiron used as an indicator of reactive oxygen species

Electron paramagnetic resonance spectroscopy (EPR) and quantum chemical calculations based on density functional theory were used to demonstrate that the earlier observed changes in the EPR spectra of Tiron semiquinone radical dissolved in sea water solution occur due to interaction of Mg2+ ions with Tiron radical. This interaction is caused by electrostatic attraction between Mg2+ ions and Tiron radicals, which bears great charges of opposite sign (+2 and -3), on the one hand, and due to the ability of Mg2+ ion to bind to bidentate oxygen-containing ligands efficiently, on the other hand. The formation of tight contact ion pairs leads to electron and spin density redistribution in the Tiron radical, as can been seen by the observed changes in the EPR spectra of the radical.

Energy state of the electronic subsystem of porous carbon material caused by laser irradiation

The changes in the electronic subsystem of a porous carbon material caused by its doping with Mn, Cr, and Fe and laser irradiation were studied by the method of electron paramagnetic resonance. It has been found that Mn doping leads to the appearance of several paramagnetic centers, and laser irradiation facilitates the redistribution of electrons between different states so that their mobility increases due to the transition from the g = 3.9 to the g = 6.0 state. The Mössbauer spectroscopy of porous Fe-doped carbon material indicates the presence of oxygen ligands for iron ions, in particular the formation of octa- and tetra-complexes with redistribution of electron density between iron and oxygen nuclei, and, accordingly, changes in the degree of covalence of the chemical bond from Fe3+ to Fe2+.

Role of Triplet States in the Photolysis of Proteogenic Amino Acids.

This investigation delves into the UV photodissociation of pivotal amino acids (Alanine, Glycine, Leucine, Proline, and Serine) at 213 nm, providing insights into triplet-state deactivation pathways. Utilizing a comprehensive approach involving time-dependent density functional calculations (TD-DFT), multi-configurational methods, and ab-initio molecular dynamics (AIMD) simulations, we scrutinize the excited electronic states (T1 , T2 , and S1 ) subsequent to 213 nm excitation. Our findings demonstrate that α-carbonyl C-C bond-breaking in triplet states exhibits markedly lower barriers than in singlet states (below 5.0 kcal mol-1 ). AIMD simulations corroborate the potential involvement of triplet states in amino acid fragmentation, underscoring the significance of accounting for these states in photochemistry. Chemical bonding analyses unveil distinctive patterns for S1 and T1 states, with the asymmetric redistribution of electron density characterizing the C-C breaking in triplet states, in contrast to the symmetric breaking observed in singlet states. This research complements recent experimental discoveries, enhancing our comprehension of amino acid reactions in the interstellar medium.

Сенсорные свойства углеродных нанотрубок, содержащих примесные атомы бора

Nanotubes, being one of the most sought-after materials in nanotechnology, are finding new applications. One such area is their use as highly sensitive sensors. However, in the practical application of nanotubes, it often turns out that, despite their positive sorption properties, the change in their electronic state does not occur after the capture of the analyzed substance. This fact significantly complicates the possibility of their use as sensor nanosensors. One of the ways to improve the electronic properties of carbon nanotubes by creating heterostructures on their surface is by modifying them with different atoms. In this case, one of the most effective for the substitution reaction is boron. It enables the creation of redistribution of electron density on the surface of nanotubes while making no significant changes to the topology of the nanotube surface. This paper analyzes a model experiment to study the possibility of using the nanotubes themselves as highly sensitive nanosensors with respect to carbon dioxide molecules. It is concluded that in order to control the sorption properties of carbon nanotubes for their use in fire-fighting devices, it is sufficient to modify them with impurity boron atoms without the introduction of additional functional groups.

MOF-on-MOF-Derived Ultrafine Fe2P-Co2P Heterostructures for High-Efficiency and Durable Anion Exchange Membrane Water Electrolyzers.

The alkaline hydrogen evolution reaction (HER) in an anion exchange membrane water electrolyzer (AEMWE) is considered to be a promising approach for large-scale industrial hydrogen production. Nevertheless, it is severely hampered by the inability to operate tolerable HER catalysts consistently under low overpotentials at ampere-level current densities. Here, we develop a universal ligand-exchange (MOF-on-MOF) modulation strategy to synthesize ultrafine Fe2P and Co2P nanoparticles, which are well anchored on N and P dual-doped carbon porous nanosheets (Fe2P-Co2P/NPC). In addition, benefiting from the downshift of the d-band center and the interfacial Co-P-Fe bridging, the electron-rich P site is triggered, which induces the redistribution of electron density and the swapping of active centers, lowering the energy barrier of the HER. As a result, the Fe2P-Co2P/NPC catalyst only requires a low overpotential of 175 mV to achieve a current density of 1000 mA cm-2. The solar-driven water electrolysis system presents a record-setting and stable solar-to-hydrogen conversion efficiency of 20.36%. Crucially, the catalyst could stably operate at 1000 mA cm-2 over 1000 h in a practical AEMWE at an estimated cost of US$0.79 per kilogram of H2, which achieves the target (US$2 per kg of H2) set by the U.S. Department of Energy (DOE).

DFT Calculations of Silver Atom Modified Tungsten Disulfide Monolayer as Promising Sensing Materials for Small Molecular Toxic Gases

In the contemporary context, the significance of detecting harmful gases cannot be overstated, as it profoundly affects both environmental integrity and human welfare. In this study, theoretically, density functional theory was employed to explore the adsorption behavior of three prevalent hazardous gases, namely CO, NO2, and SO2, on silver-atom-modified tungsten disulfide (WS2) monolayer. The multifaceted analysis encompasses an array of critical aspects, including the adsorption structure, adsorption energy, electron transfer, and charge density difference to unravel the adsorption behavior. Further exploration of electronic properties encompassing band structure, density of states (DOS), and work function was conducted. The ambit of our exploration extends to the desorption properties based on adsorption-free energies. Among these gas molecules, NO2 stands out with the highest adsorption energy and the most substantial electron transfer. Notably, each of these adsorption processes triggers a redistribution of electron density, with NO2 exhibiting the most pronounced effect. Furthermore, the adsorptions of CO, NO2, and SO2 induce a noteworthy reduction in the band gap, prompting the reconfiguration of molecular orbitals. Additionally, the adsorption of these gases also leads to an increase in the work function of Ag-WS2 to a different extent. Our investigation of desorption properties uncovers that Ag-WS2 can adeptly function at ambient temperatures to detect CO and SO2. However, for NO2 detection, higher temperatures become imperative due to the necessity for poison removal. The implications of our findings underscore the tremendous potential of Ag-WS2 as a sensing material for detecting these hazardous gases. Our research extends to the broader realm of surface modification of transition metal dichalcogenides and their promising applications in the domain of gas sensing.

Resolving Deactivation of Low-Spin Fe Sites by Redistributing Electron Density toward High-Energy Sodium Storage.

Prussian blue (PB) has been an emerging class of cathode material for sodium-ion batteries due to its low cost and high theoretical capacity. However, their working voltage and capacity are substantially restricted due to the deactivation of low-spin Fe sites. Herein, we demonstrate a universal strategy to activate the low-spin Fe sites of PB by hybridizing them with the π-π conjugated electronic conductors. The redistribution of electron density between π-π conjugated conductors and PB effectively promotes the participation of low-spin Fe sites in sodium storage. Consequently, the low-spin Fe-induced plateau is greatly aroused, resulting in a high specific capacity of 148.4 mAh g-1 and remarkable energy density of 444.2 Wh kg-1. In addition, the excellent structural stability enables superior cycling stability over 2500 cycles and outstanding rate performance. The work will provide fundamental insight into activating the low-spin Fe sites of PB for advanced battery technologies.

Simple activation effect on the EC hydrolysis performance of MOF structure

Transition metal-based metal–organic frameworks (MOFs) and covalent organic frameworks (COFs) are considered as the ideal substitutes or supports for electrochemical catalysis field. However, due to the limited number of surface-active sites and the low conductivity of the bulk of MOFs/COFs, their electrocatalytic (EC) performance is usually promoted by the complicated multi-step decoration procedures. In this paper, a simple sequential-activation-step was verified to have the ability to improve considerably the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) performance of pristine Co-MOF (ZIF-67) material. For example, NC@Co from the carbonized and electrochemical activated ZIF-67 exhibited enhanced OER properties, while NC@CoxOy obtained via a sequential carbonize-oxidized-electrochemical activated procedure on ZIF-67 exhibited outstanding HER performance relatively. Density Functional Theory (DFT) calculations indicated that the in situ generated CoOOH was attributed to the improved HER/OER performance of the corresponding ZIF-67 activated derivatives with the redistribution of electron density, increased conductivity, and the optimized adsorption Gibbs free energy of hydrolysis intermediates. This work presents potential directions for the application of MOFs or COFs in the fields of electrochemical energy conversion through the electrochemical pathways.

Determination of the ground and excited state dipole moments of ferulic and sinapic acids by solvatochromic effects and density function theory method

Ferulic acid (FA) and sinapic acid (SA) are groups of phenolic acids that belong to the class of hydroxycinnamic acid. Due to their molecular structure and functional groups, these compounds exhibit a wide range of biological activities. In this research, we have determined the dipole moments of these compounds in gas and solvent phases using spectroscopic and computational methods. The change in the dipole moments of FA and SA was calculated by Bakhshiev’s, Kawski–Chamma–Viallet’s, Lippert–Mataga’s, and microscopic solvent polarity functions. The results show that the change in the dipole moment calculated using Lippert–Mataga’s method is higher than that using other methods. This is due to the fact that this method ignores the specific interactions of the solute and solvent as well as the polarizability of the solute molecule. Similarly, the ground and excited-state dipole moments were determined by theoretical quantum chemical calculations using density functional theory (DFT); the results are found to be similar to the experimental ones. In both approaches, the excited dipole moment is greater than the ground state, indicating a significant redistribution of electron densities and being more sensitive to the solvent in the excited state for both molecules. The HOMO-LUMO energy bandgaps calculated in the gas phase for FA and SA are 4.001 and 4.055 eV, respectively. In addition, electron charge density maps, UV–Vis absorption spectra, and oscillator strengths were calculated using the DFT method to obtain general information about the compounds.