Charge Delocalization Research Articles

Benzo[1,2-b:4,5-b’]dithiophene diethynyl bridged bimetallic ruthenium complexes: syntheses and characterization, (spectro)electrochemistry combined with theoretical calculations

We have constructed isomeric triruthenium ethynyl complexes 1 and 2 linked by benzo[1,2-b:4,5-b’]dithiophene. The electronic properties of 1 and 2 were compared by (spectro)electrochemical and theoretical calculations. DFT (density functional theory) fully-optimized structures 1 and 2 showed that the ruthenium terminal groups both exhibit a similar pseudo-octahedral configuration as reported for the crystal structure of 1. With step-by-step oxidation, the bond length of Ru-C decreases and the bond length of C≡C increases, which indicated that the complexes undergo a transition from Ru-C≡C to Ru = C = C. The electrochemical results of 1 and 2 featured two consecutive single-electron redox processes, and the ΔE value of 2 (329 mV) was significantly higher than that of 1 (140 mV). The near-IR broad absorptions of 2 + from UV-Vis-NIR spectroelectrochemistry exhibited a blue shift relative to that of 1 +, which could be attributed to MLCT (metal to ligand charge transfer) absorptions and confirmed by TDDFT (time dependent) calculations. The results suggested that the bridge ligands are involved in the redox process. The ν(C≡C) stretch of 2 + from IR spectroelectrochemistry exhibited a strong single peak at 1969 cm-1, while the isomer 1 + showed three asymmetric peaks. These results showed excellent charge delocalization ability of 2.

Effect of non-covalent interactions on the stability and structural properties of 2,4-dioxo-4-phenylbutanoic complex: a computational analysis.

The 2,4-dioxo-4-phenylbutanoic acid (DPBA) is a subject of interest in pharmaceutical research, particularly in developing new drugs targeting viral and bacterial infections. Complexation with metal ions can improve the stability and solubility of organic compounds. The present study uses quantum chemical calculations to explore the structural and electronic results arising from the interaction between the metal cation (Fe2+) and the π-system of DPBA in different solvents. For this purpose, the analyses of atoms in molecules (AIM) and natural bond orbital (NBO) are employed to comprehend the interaction features and the charge delocalization during the process of complexation. The results demonstrate that the strongest/weakest interactions are evident when the complex is situated in non-polar/polar solvents, respectively. In addition, the investigated complex exhibits two intramolecular hydrogen bonds (IMHBs) characterized by the O-H···O motif. The results indicate that the HBs present in the complex fall within the category of weak to medium HBs. Moreover, the O-H···O HBs are influenced by cation-π interactions, which can increase/decrease their strength in polar/non-polar solvents. To enhance understanding of the interactions above, an examination is conducted on various physical properties including the energy gap, electronic chemical potential, chemical hardness, softness, and electrophilicity power. All calculations are conducted within the density functional theory (DFT) using the ωB97XD functional and 6-311 + + G(d,p) basis set. The computations are performed using the quantum chemistry package GAMESS, and the obtained results are visualized by employing the GaussView program.

Hierarchical Equations of Motion for Quantum Chemical Dynamics: Recent Methodology Developments and Applications.

ConspectusQuantum effects are critical to understanding many chemical dynamical processes in condensed phases, where interactions between molecules and their environment are usually strong and non-Markovian. In this Account, we review recent progress from our group in development and application of the hierarchical equations of motion (HEOM) method, highlighting its ability to address some challenging problems in quantum chemical dynamics.In the HEOM method, the bath degrees of freedom are represented using effective modes from exponential decomposition of the bath correlation function. Complex spectral densities and low temperature simulations often require a larger number of modes, making the simulations very expensive. Recent advances, such as the barycentric spectral decomposition (BSD) technique, can significantly reduce the number of effective modes, allowing to handle complex spectral densities and enabling simulations at very low temperatures, including near-zero temperature dynamics.Another key improvement in the computational efficiency is the use of tensor network methods like matrix product states and hierarchical tensor networks. These techniques allow for efficient HEOM propagation with thousands of effective modes, crucial for simulating large molecular systems interacting with multiple baths. This combination enables simulations of excitation energy transfer (EET) in systems like the Fenna-Matthews-Olson (FMO) complex and even larger systems with experimentally determined spectral densities.The versatility of the HEOM method is demonstrated through applications to a wide range of chemical dynamics problems. Simulations of EET and related ultrafast spectroscopy are first briefly covered. Applications of the HEOM to quantum tunneling effects in proton transfer reactions are then presented. Early works have studied the non-Kramers dependence of the rate constant as a function of bath friction due to deep tunneling and revealed vibrationally nonadiabatic dynamics within the so-called nontraditional view of proton transfer reactions. A recent work on the large kinetic isotope effects in soybean lipoxygenase also indicated that many quantum correction approximations to classical transition-state theory may fall short in describing deep tunneling effects.Charge transport and separation dynamics in organic semiconductors are another area where the HEOM method has been instrumental. We first demonstrate that the HEOM provides a unified description of both band-like and thermally assisted charge carrier transport in organic materials. The effect of non-nearest neighbor transitions is then investigated by combining generalized master equations with exact memory kernels. The HEOM method also enables simulation of charge separation in organic photovoltaics (OPVs) and reveals how factors such as external electric fields, entropy, and charge delocalization influence the charge separation barrier and dynamics.Moreover, HEOM has been applied to investigate hydrogen atom scattering on the Au(111) surface and vibrational energy relaxation at molecule-metal interfaces. These studies provide deeper insights into how electron-hole pair excitations and temporary charge transfer states influence the nuclear motion, offering a new framework for simulating nonadiabatic dynamics on metal surfaces.In summary, the HEOM method has developed into a robust tool for simulating quantum effects in condensed phases. Future developments in algorithm efficiency and computational power will likely expand its applicability to even more complex systems.

3D Tunnel Copper Tetrathiovanadate Nanocube Cathode Achieving Ultrafast Magnesium Storage Reactions through a Charge Delocalization and Displacement Mechanism.

Rechargeable magnesium batteries are attractive candidates for large-scale energy storage applications because of the low cost and high safety, but the scarcity and inferior performance of the cathode materials are hindering the development. In the present study, a kind of copper tetrathiovanadate (Cu3VS4) cathode is designed and developed with a comprehensive consideration of the chemical and electronic structures. The vanadium and sulfur atoms form chemical bonds with high covalent proportion, facilitating electron delocalization via the vanadium-sulfur bonds. This reduces the interaction with the bivalent magnesium cation and induces the coredox of vanadium and sulfur. The crystal structure of Cu3VS4 has interlaced 3D tunnels for solid-state magnesium cation transport. The Cu3VS4 cathode shows a high capacity of 350 mA h g-1 at 100 mA g-1, an outstanding rate performance of 67 mA h g-1 at 10 A g-1, and stable cycling for 1000 cycles at 5 A g-1 without obvious capacity fading. Prominently, a high areal mass load of 3.5 mg cm-2 could be achieved without obvious rate capability decay, which is quite favorable to pair with the high-capacity magnesium metal anode in practical application. The mechanism investigation and theoretical computation demonstrate that Cu3VS4 undergoes first a magnesium intercalation and then a displacement reaction, during which the crystal structure is maintained, assisting the reaction reversibility and cycling stability. All the copper, vanadium, and sulfur elements experience redox and contribute to the high capacity. Moreover, the weakened interaction with magnesium cations, well-kept 3D cation transport tunnels, and high electronic conductivity result in the superior rate performance and high areal active material loading. The present study develops a high-performance cathode for rechargeable magnesium batteries and reveal the design principle based on both of chemical and electronic structures.

Integrating simulated and experimental studies on novel single crystal bis(guanidininium) n-carboxylatephenylalanine towards enhanced antitumor effect

A novel organic crystal bis(guanidininium) n-carboxylatephenylalanine (GUPA) was synthesized and X-ray diffraction outcomes exposed P21, triclinic space group with cell dimensions a = 6.6492(3) Å, b = 16.2440(7) Å, c = 7.8985(3) Å, β = 0.127(2) °, V = 853.11(6) Å3, Z = 2 and possess good agreement with experimental data. Intermolecular interactions were revealed through hirshfeld and major contribution from O-H interaction confirms the presence of intermolecular hydrogen bonds. Through B3LYP algorithm with set 6–311++ G (d, p), chemical reactivity forms and molecular structure of GUPA was investigated, confirming a good stability and hard electrophilic nature. While first order hyperpolarizability value (35.37 × 10−31 esu) was indicative of good nonlinear optical material and hyperconjugate interactions and charge delocalization was further confirmed by natural bond orbitals. To further investigate the electronic properties theoretical (TD-DFT) and experimental absorption wavelengths were compared and excitation energies, oscillator strength and type of electronic transition with contributions have also been studied. The topological properties were evaluated using ELF/LOL maps and RDG with NCI were used to establish the type of interaction present in the GUPA molecular system. The anti-breast cancer effect of GUPA was computationally studied through molecular docking against p53 gene and was further investigated through in vitro MDA-MB-231 cell line studies and GUPA showed better inhibition of cancer cells and their expression.

Synthesis and evaluation of the anti-TB activity of novel 7-(2-(4-substituted-phenyl)-4,5-diphenyl-1H-imidazol-1-yl)-4-methyl-2H-chromen-2-one derivatives and their DFT studies for NLO application

A series of novel 7-(2-(4-substituted-phenyl)-4,5-diphenyl-1H-imidazol-1-yl)-4-methyl-2H-chromen-2-one derivatives 5(a-g) have been synthesized and reported as anti-TB activity and non-linear optical applications. The activity results show that compounds 5b, 5c, 5d, 5f, and 5g exhibited excellent efficacy with a MIC value of 3.12 μg/mL, one-fold greater than the reference standard streptomycin (6.26 μg/mL). An in silico molecular docking study was performed against InhA protein and the results were consistent with the experimental results. Computational studies were performed using the DFT method and results reveal that the presence of greater electronegativity atoms increases the HOMO-LUMO energy gap. The NLO properties show that the presence of stronger electron-donating substituents increases the ICT, charge delocalization and β0 values. The NBO analysis shows significant interactions between LP (Lone pair), π* and σ* in compounds account for the high polarization and enhanced NLO activity.

Modulating the doping level of conductive polymers for all polymer-based triboelectric self-powered sensors

Triboelectric self-powered sensors, utilizing flexible conductive polymers in place of traditional metal electrodes, provide improved flexibility and reduced weight, making them highly promising for next-generation Internet of Things sensing applications. Here we demonstrate that ionic liquid (IL) additives notably enhance the mechanical and electrical properties of conductive polymer (PEDOT:PSS) films, optimizing their triboelectric performance. Results show that IL as molecular dopant induces structural change in PEDOT, thereby enhancing charge delocalization and doping levels. These IL-doped PEDOT:PSS films achieved high conductivity, significantly elevated surface potential, and a fourfold increase in output triboelectric voltage compared to the neat film. Additionally, flexible all-polymer tactile sensors with high sensitivity (3.6 V/kPa) were fabricated, demonstrating potential for diverse applications such as activity signal detection and human–machine interfaces.

Charge Delocalization for Electrically Detachable Poly(ionic liquids) Ionoadhesives with Ultrahigh Mechanical Robustness

Charge Delocalization for Electrically Detachable Poly(ionic liquids) Ionoadhesives with Ultrahigh Mechanical Robustness

Sea urchin-like Ni3(HITP)2 as the substrate of molecular imprinted polymer: the voltammetric mechanism for sensitive detection of dopamine.

An electrochemical sensor composed of conductive metal-organic framework [Ni3(HITP)2] and molecular imprinted polymers (MIP) is fabricated to detect dopamine. Ni3(HITP)2 promotes electrons transfer due to the structure of in-plane charge delocalization and layered expansion conjugation. The combination of MIP with Ni3(HITP)2 improves the selectivity and conductivity, exhibiting a wide detection range (0.06 ~ 200µM) and a low detection limit (0.109µM). The kinetic mechanism on the electrode surface is an adsorption controlled process, with the equal number of electrons and protons participating in oxidation in the electrocatalytic process of catechol converting to o-quinone.

AIM/NBO Analysis of the Geminal Coupling Constants in the Stabilization of A-Type Dimeric Proanthocyanidin: Angular Dependence.

The angular dependence of the indirect short-range spin-spin coupling constants (SSCC), the geminal , , and in A-type dimeric proanthocyanidin, was investigated using density functional theory. We studied the rotation of ring B around the bond. Therefore, we calculated hyperconjugative charge transfers and bond polarizations within the natural bond orbital (NBO) approach, performing a topological study based on Bader's theory, AIM (atoms in molecules), and analyzing the angular dependence of AIM/NBO parameters. The results describe a relationship between the geminal coupling that changes with angular variation and NBO charge transfers to the bonds involved in the coupling pathways that can explain the behavior of the former property. Based on AIM/NBO data, inductive and mesomeric effects were described and quantified, showing a clear correlation with the stabilization of the structure, demonstrating a resonance-assisted inductive effect. We also set out strong hyperconjugative interactions (anomeric effect) involving nonbonding electron pairs of oxygen atoms. This analysis of coupling constants supports previous models by other authors and shows the application in this particular case. Moreover, the SSCCs studied herein are used for identifying stable structures and conformational search analysis of flavonoids. Finally, our results show the relationship between SSCCs and the structure stabilization and charge delocalization effects.

High‐Voltage Single‐Ion Covalent Organic Framework Electrolytes Enabled by Nitrile Migration Ladders for Lithium Metal Batteries

AbstractThe poor electrochemical stability window and low ionic conductivity in solid‐state electrolytes hinder the development of safe, high‐voltage, and energy‐dense lithium metal batteries. Herein, taking advantage of the unique electronic effect of nitrile groups, we designed a novel azanide‐based single‐ion covalent organic framework (CN−iCOF) structure that possesses effective Li+ transport and high‐voltage stability in lithium metal batteries. Density functional theory (DFT) calculations and molecular dynamics (MD) revealed that electron‐withdrawing nitrile groups not only resulted in an ultralow HOMO energy orbital but also enhanced Li+ dissociation through charge delocalization, leading to a high tLi+ of 0.93 and remarkable oxidative stability up to 5.6 V (vs. Li+/Li) simultaneously. Moreover, cyanation leveraging Strecker reaction transformed reversible imine‐linkage to a stable sp3‐carbon‐containing azanide anion, which facilitated contorted alignment of transport “ladders” along the one‐dimensional anionic channels and the ionic conductivity could reach 1.33×10−5 S cm−1 at ambient temperature without any additives. As a result, CN−iCOF allowed operation of solid‐state lithium metal batteries with high‐voltage cathodes such as LiNi0.8Mn0.1Co0.1O2 (NCM811), demonstrating stable lithium deposition up to 1,100 h and reversible battery cycling at ambient temperature up to 4.5 V, shedding light on the importance of discovering new functionality for forthcoming high‐performance batteries.

5-(Pyridin-3-yl)-3,4-dihydro-2H-furan-1-ium (NNKFI): a computational study of its physico-chemical properties.

Recent work on the diazonium ion metabolite of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNKDI) suggests that 5-(pyridin-3-yl)-3,4-dihydro-2H-furan-1-ium (NNKFI) may form from NNKDI via an intramolecular reaction. NNKDI is an important carcinogen whose role as an alkylating agent has received significant attention. While there is some experimental evidence supporting NNKFI's production in vitro, it has not yet been directly observed. Little is known about NNKFI's structure and reactivity. We report the first in silico examination of this ion. Our study utilized Kohn-Sham density functional theory (B3LYP/6-311G**) and coupled cluster theory (CCSD/6-31G*) to produce energy-optimized structures, vibrational normal modes and molecular orbitals for NNKFI. To gain insight into the chemical properties of this species, we calculated electrostatic potential surfaces, natural population analysis charges and local Fukui indices. We report data and results for NNKFI's cis and trans conformers. Our work confirms C5 as the preferred site for nucleophilic attack in NNKFI. Stretching motions and predicted bond lengths near O1 are consistent with a somewhat weakened carbonyl structure in this ion. Partial charges, electrostatic potential surfaces and local Fukui indices reveal delocalization of cationic charge on the furanium moiety and notable carbocation character at C5.

S‐Tetrazine‐Bridged 2,2′‐Bipyrimidine as Superior Atom‐Economic Multi‐Charge Cathode Material for Lithium‐Ion Batteries

AbstractNitrogen‐containing heterocyclic molecules feature metal resource‐independence, flexible conjugation structure and fast charge storage kinetics, making them promising to be used as the electrode material in lithium‐ion batteries. However, an insufficiently high capacity (<400 mAh g−1) seriously threatens their practical application. Herein, a novel molecule, viz. 3,6‐bis(2‐pyrimidinyl)‐1,2,4,5‐tetrazine (DPmT), is developed by inserting an electron‐withdrawing π‐bridge unit of s‐tetrazine between two pyrimidine rings, in which a dense assembly of multiple active sites is realized. The DTmP exhibits a remarkable atom economy of 40 g (mol e)−1, which refers to the molecule mass per unit of charge transferred. The cathode material of DPmT yields a high capacity of 653 mAh g−1 and an energy density of 1188 Wh kg−1 at 50 mA g−1 at 70 °C. And 80% capacity retention is achieved after 500 cycles at 500 mA g−1, confirming its superior cyclability. Spectroscopy studies and theoretical calculations are performed to investigate the charge storage process. First, the C═N and N═N are claimed as plausible binding sites for the lithium ions. Second, the introduction of s‐tetrazine significantly enhances molecular planarity, thereby promoting charge delocalization and molecular stability. This work provides a novel strategy for designing atom‐economic multi‐charge electrode materials with high capacity.

Theoretical Insight of Excited States at Large Scale Organic/Organic Interface for Designing Novel Organic Electronic Devices

Revealing electronically excited states across organic/organic interfaces is important to speculate the charge photo-generation mechanisms in organic devices. As organic solar cells are large and unorganized systems so it is very tough to access it using conventional quantum chemical approaches. To unearth the charge separation mechanism a massive scale of excited states should be considered. For this purpose in this study, we have applied recently developed fragment molecular orbital (FMO) method that can effectively consider large-scale molecular aggregates. In our model, we have treated for different configurations of pentacene/C60 bilayer hetero-junction structures. Here, we have also discussed the charge delocalization effect, structural deformations. The measured energy dynamics low-lying interfacial CT states are in well match with experimental reports. J. of Sci. and Tech. Res. 5(1): 169-178, 2023

Spectroscopic, solvent interactions, topological analysis, docking evaluation with biological studies on 1,3,3-trimethyl-2-oxybicyclo[2.2.2] octane by anti-cancer proteins

In the current study the title molecules have been shown the anticancer properties of few cancers cell line and biological activity. Electron transition, solute solvent, experimental and computational exploring on the natural bio-molecular structure 1,3,3-tri methyl-2-oxybicyclo[2.2.2] octane stimulated by B3LYP/6–311++G (d,p) set. The 1TOBO molecular structure has identified from GC–MS study by extract of Zingiber Officianale Roscoe. The optimized parameters are correlated with XRD data and NBO expressed the delocalization of charge due to intermolecular interactions and their stronger stabilization E(2) = 4.01 Kcal/mol. The experimental spectral data recorded in the range 400–4000 cm−1 of 1TOBO and strong correlated with computational spectral have been estimated. The UV–vis spectra of corresponding gas phase and solvent-liquid estimated by TD-SCT process well agreement with reported spectra. 1H and 13C NMR spectrum have been capturing the chemical shifts of 1TOBO interpreted by Gauge Independent Atomic Orbital (GIAO) approach with carbinol solvent. The HOMO-LUMO values, Mulliken charges and MEP surface were used to predict the regioselectivity reaction in the region of electrophilic and nucleophilic attack. The topological analysis of LOL and ELF surfaces have been estimated and RDG-NCI map exhibits the van der Walls, steric effect and strong hydrogen bond interaction within the molecules. The Electron-hole distribution analysis revealed the electron transition of three excited states. Furthermore, the quantitative analysis of drug likeness and ADMET were studied. The molecular docking determines the lowest binding impact on the 1TOBO against cancer proteins 7QTZ, 1OXR have been estimated by Auto dock software.

In Situ Electron Paramagnetic Resonance Reveals Fading Mechanism of Mn-Based Prussian Blue Analogue: Accelerated Mn Dissolution Due to Charge Delocalization

In Situ Electron Paramagnetic Resonance Reveals Fading Mechanism of Mn-Based Prussian Blue Analogue: Accelerated Mn Dissolution Due to Charge Delocalization

Correlation between Na-Cs Ion Exchange Properties in the Alkaline Form and Acid Strength in the Proton Form of Zeolite.

The ion exchange function of zeolite is useful for such a purpose as the removal of radioactive Cs species from water. In the very early days of zeolite science, the affinity of zeolites for metal cations was explained based on geometry. After the explanation presented above was proposed, many new zeolites and related materials were discovered or synthesized. Furthermore, it has become clear that the chemical nature of the ion exchange sites is strongly dependent on the framework topology. In this study, the ion exchange behavior between Na-form zeolites with different framework topologies and Cs-containing aqueous solutions was analyzed, and the equilibrium constant was calculated based on the Langmuir type equation to investigate the influence of the chemical nature of the zeolite framework on ion selectivity. The equilibrium constants at room temperature were in the order FAU < LTA < MFI < YFI < MOR. This order is the same as the order of Bro̷nsted acid strengths in the corresponding proton form zeolites. It is suggested that the delocalization of charge around the ion exchange site stabilizes a large cation whose charge is delocalized. In contrast, the equilibrium constant was not related to the pore and cavity size. This opens new insight into the influence of the chemical nature of zeolite on the affinity to cation.

FT-IR, UV–Vis, density functional theory and molecular docking studies on 3,7,11,15-Tetramethyl-2hexadecen-1-ol

The organic molecule of 3,7,11,15-Tetramethyl-2-hexadecen-1-ol is frequently present in plant chlorophyll pigment. The title compound possesses antimicrobial, antibacterial, antioxidant, anti-inflammatory, and anticancer characteristics. The 3TMH molecule are being investigated using Gas Chromatography Mass Spectrometry (GC–MS) analysis, Ultraviolet-Visible (UV–Vis), Fourier Transform Infrared Spectroscopy (FT-IR), and Density Functional Theory (DFT) approach with the Becke,3-parameter, Lee–Yang–Parr (B3LYP) method, 6–311++G (d, p) basis set is used to analyse the geometrical parameters, Highest Occupied Molecular Orbital and the Lowest Unoccupied Molecular Orbital (HOMO-LUMO), and Molecular Electrostatic Potential (MEP) mapping. In the 3TMH molecules, the computed Natural Bond Orbital (NBO) analysis exhibit the high stabilization interaction (intra-inter, hydrogen bonding, and charge delocalization) between the donor and acceptor. The UV–Vis spectra of the maximum absorption correlated with different solvents as determined by Time-Dependent Density Functional Theory (TD-DFT). According to Veda 04, the measured FT-IR spectrum and the theoretical spectra of vibrational assignment with Potential energy distribution (PED%) are in good agreement. The Electron Localization Function (ELF) and Localized Orbital Locator (LOL) mapping has provided an explanation for the chemical bonding within fragments, as well as interactions between the atoms. The strong attraction, strong repulsion, and weak interaction have been estimated Reduced Density Gradient (RDG). Furthermore, the molecular docking examined ligand-protein interaction of least binding energy 6.73 kcal/mol against anti-cancer activity.

Research on the molecular structure, solvent effects, quantum computing, topology, and biological aspects of 4-phenylcoumarin-7-yl-methacrylate as an anticancer agent

The objective of this research is to conduct both experimental and theoretical analyses on the synthesis and characterization of a new coumarin derivative known as 4-phenylcoumarin-7-yl-methacrylate (PCMA). To accomplish this, several methods including 1H-NMR, FT-IR, and UV-visible spectroscopy were employed, and atomic charges and bond parameters were calculated using the DFT-B3LYP/6-311G++(d,p) basis set. Additionally, topological properties such as Electron Localized Function, Localized Orbital Locator and Non-Covalent interactions (RDG-NCI) were thoroughly examined. The TD-DFT approach was used to calculate the UV-Vis absorption technique in various solvent media, and the Light Harvesting Efficiency was also investigated. An analysis of Frontier Molecular Orbitals (FMO), Molecular Electrostatic Potential (MEP), and Average Local Ionization Energy (ALIE) simulations were conducted to identify the optimal sites for both electrophilic and nucleophilic attacks. Nonlinear Optical (NLO) behavior was also examined by determining the dipole moment (μ), the linear polarizability (α), first hyperpolarizability (β) and second hyperpolarizability (γ) through the use of the same basis set. To better understand molecular stability and interactions, Natural Bond Orbital (NBO) analysis was performed, providing insights into hyperconjugative interactions, charge delocalization, and electron density (ED) among the molecular components. Electron-hole and TDM analysis were also conducted to investigate the various types of electron-excited states. This research will additionally explore the drug-likeness and docking potential of PCMA, with the goal of determining its suitability as a potential candidate for cancer treatment. This comprehensive study offers valuable insights into the structural, electronic, and biological properties of 4-phenylcoumarin-7-yl-methacrylate (PCMA).

Tailoring refractive index dispersion in ionic liquids: The influence of charge delocalization in cations

In this work, we study the contributions that different molecular blocks have in the wavelength-dependence of the refractive index in ionic liquids. The ionic liquids chosen for this work are combinations of the bis(trifluoromethylsulfonyl)imide anion with cations based on four different heterocycles with different extents of charge delocalization. The analysis is performed in terms of the experimental electronic polarizability, which is obtained by combining measurements of refractive index curves and densities via the Lorentz-Lorenz equation. Exploiting the additivity of electronic polarizability in ionic liquids, the contribution of the anion and the heterocycles of the cations is separated from that of the alkyl chains. Our results show important differences in these contributions, revealing a key influence of the charge delocalization in the cationic rings on the behavior of the refractive index dispersion. The understanding of how different parts of ionic liquids affect their refractive index dependence on wavelength would allow to gain precise control of this magnitude, enabling the development of customized optical materials for diverse applications in photonics and sensing technologies.