The effect of substituent groups on 9-fluorenone derivatives was investigated using density functional theory (DFT) and the Multi-Objective Wave Function Analyzer for Chemists. 9-Fluorenone derivatives, substituted at the 2-position, were studied in terms of their structural, electronic, and optical properties. The effects of electron-donating and electron-withdrawing groups were investigated through FTIR and 1H NMR spectra, and the absorption and emission spectra were determined to identify electronic transitions and optical properties. For the electronic properties of the studied molecules, HOMO-LUMO molecular orbital analyses were performed, and average local ionization energy (ALIE) and electrostatic potential (ESP) surface analyses were conducted to determine the reactive regions of the molecules. Additionally, electron density-based analyses such as ELF, CTM, LOL, IFCT, and LOLIPOP were also carried out. The effect of substituent groups at the 2-position of 9-fluorenone on the dipole moment, polarizability, and nonlinear optical (NLO) properties was evaluated, and it was found that the 2-nitro-9-fluorenone molecule exhibited higher charge transfer. Harmonic Oscillator Model of Aromaticity (HOMA) index was determined to assess aromaticity. Finally, crystal packing and Hirshfeld surfaces were determined. The results suggest that the studied 9-fluorenone derivatives, with their electronic polarization, emission, absorption and nonlinear optical (NLO) properties, are potential candidates for applications such as organic field-effect transistors (OFET), liquid crystals, optical brighteners, organic photovoltaics (OPV), organic light-emitting diodes (OLED) and similar applications, and that other derivatives may also be developed.

In this study, a series of novel dispiro-cyclotriphosphazene (CRG) derivatives were synthesized by functionalizing a phosphazene core with diazo-chalcone ligands bearing electron-donating groups such as methoxy, phenyl, and methyl. The molecular structures of the intermediate compounds were confirmed by 1H and 13C NMR spectroscopy, while the final cyclotriphosphazene derivatives were additionally characterized by 31P NMR spectroscopy, FT-IR, elemental analysis, and MALDI-TOF mass spectrometry. Thermal properties, evaluated using TGA/DTG, revealed significantly enhanced thermal stability in the modified systems compared to the CRG, with decomposition temperatures exceeding 450 °C. UV–Vis spectral analyses indicated strong π–π* transitions in the 340–370 nm range, with substituent-dependent shifts and absorbance intensities. Optical band gaps determined using Tauc plots demonstrated that CRG-OMe exhibited the lowest Eg (3.08 eV), owing to its strong resonance donor capacity. Theoretical calculations employing DFT and TD-DFT at the B3LYP/6-311G(d,p) level supported these results, with CRG-OMe showing a HOMO–LUMO gap of 3.24 eV, in strong correlation with experimental findings. Additionally, global reactivity descriptors, electrostatic potential surfaces (MEP), and average local ionization energy (ALIE) maps provided insight into the charge distribution and reactivity of the molecules. Electrical measurements confirmed the semiconducting nature and rectification behavior of the compounds. The CRG-OMe-based diode displayed a high rectification ratio (RR = 3643), low reverse saturation current, and notable photoconductivity under various light intensities, highlighting its suitability for optoelectronic applications. The combined experimental and theoretical results point to these materials as promising candidates for organic photodiodes, photovoltaic devices, and next-generation optoelectronic platforms.

In the present study, novel tyrosine-based methacrylate polymers were synthesized via copper-catalyzed azide-alkyne cycloaddition (CuAAC) reactions employing coumarin derivatives. The successful synthesis of the polymers was confirmed by FT-IR, 1H and 13C NMR spectroscopy. Comprehensive characterization was performed to assess their thermal stability, kinetic degradation behavior, and electrical properties. The average activation energies (Ea) for the thermal degradation of the synthesized polymers were calculated using the Flynn-Wall-Ozawa (FWO), Kissinger, and Tang methods. Notably, the incorporation of coumarin units resulted in a marked enhancement in thermal performance. The Ea value obtained via the FWO method increased from 143.99 kJ/mol for the unmodified poly(MA-Tyr(Boc)-PA) to 173.14 kJ/mol and 167.53 kJ/mol for the coumarin-functionalized click-1 and click-2 polymers, respectively. Optical properties were investigated using UV-Vis spectroscopy, where the modified polymers exhibited a characteristic absorption peak around 325 nm, indicative of the coumarin groups. Electrical performance was further examined through dielectric measurements. The dielectric constant significantly increased from 7.509 to 24.11, and electrical conductivity improved from 4.1783x10-9 S/cm to 9.3821x10-9 S/cm upon coumarin modification, underscoring their promise for optoelectronic and smart material applications. To evaluate the optoelectronic behavior, the ferrocenefunctionalized polymer (click-1) was integrated into a heterojunction device with the configuration Al/p-Si/ (click-1)/Al. The fabricated diode demonstrated a rectification ratio of 130, an ideality factor of 2.30, and a barrier height of 0.71 eV, indicating its potential for future electronic applications.

Using the B3LYP/6-31G(d,p) DFT method, the structural, electronic and vibrational properties of the b-5 lignin model compound and its sulfated derivatives were investigated. The introduction of sulfate groups was found to increase the electrophilicity and chemical softness of the molecules, shift the electron density toward the sulfate groups and create extensive negatively charged regions, thereby enhancing intermolecular interactions and improving solubility. These changes make sulfated lignin derivatives promising for applications in green chemistry, pharmaceuticals and functional biomaterials.

This study aims to develop new photodiode materials containing functional chalcone derivatives by combining the electronic properties of the cyclotriphosphazene ring with click chemistry. Azide-terminated chalcones were subjected to a click reaction with an alkyne-functionalized dispirocylotriphosphazene (Bif-PA) to afford the Bif-PA-Click-Chal 1-4 compounds, whose structural characterizations were confirmed by FT-IR, NMR, and MALDI-TOF MS analyses. Photophysical properties were investigated using UV-vis and fluorescence spectroscopy, and the Bif-PA-Click-Chal 1 compound exhibited a quantum yield of 0.32 and high emission intensity. For the Bif-PA-Click-Chal 1 molecule, absorption parameters were calculated using CPCM/6-31G(d,p) and TD-DFT/CAM-B3LYP methods (in THF), revealing a theoretical bandgap of 3.53 eV, whereas experimental UV-vis measurements indicated a bandgap of 2.69 eV. Electrical measurements were performed to investigate the I-V characteristics of the new types of diodes fabricated using the Bif-PA-Click-Chal 1-4 compounds. Among these, Bif-PA-Click-Chal 1 and 2 demonstrated diode performance. Comparison of their diode properties showed that both compounds behaved as semiconductors exhibiting diode characteristics. Bif-PA-Click-Chal 2 stood out with a high rectification ratio (RR = 523.64), low saturation current (I0 = 1.27 × 10-8 A), a better ideality factor (n = 2.51), and high barrier height (ϕb = 0.76 eV). However, measurements performed under various light intensities indicated that it did not exhibit photodiode behavior. In contrast, Bif-PA-Click-Chal 1, despite displaying a lower rectification ratio (RR = 80.45), higher saturation current (I0 = 2.38 × 10-8 A), and an ideality factor of n = 2.73, demonstrated photodiode behavior under different light intensities. These findings confirm that both compounds exhibit diode characteristics; however, the photodiode behavior of Bif-PA-Click-Chal 1 and its superior I-V characterization reveal that it possesses enhanced electronic and photoconductive properties compared to its counterparts.

This work aims to study the structure, charge distribution, and vibrational characteristics of alpha-1 lignin and alpha-1 lignin sulfate molecules based on density functional theory (DFT) at the B3LYP/6-31G(d,p) level of theory. The addition of a sulfur group to the alpha-1 molecule resulted in the formation of the alpha-1 lignin sulfate molecule, and the geometry of the OH bond changed. Based on the APT (Atomic Polar Tensor) and Mulliken charge distribution, the charge of the alpha-1 lignin sulfate molecule was significantly different from that of alpha-1 lignin, indicating that it had a larger polarization, which was important in intermolecular interactions. In addition, the molecular electropotential (MEP) map showed that the alpha-1 lignin sulfate molecule has a large number of nucleophilic and electrophilic sites that are active in hydrogen (H)-bonding. The alpha-1 molecule is highly reactive, as indicated by the small HOMO-LUMO energy gap. Based on the global reactivity properties, the alpha-1 molecule is more nucleophilic than alpha-1 lignin sulfate, which indicates its chemical stability. The presence of vibrations of the O-H, C-H, N-H, C=C, and S-O functional groups in these molecules was theoretically calculated, which was in agreement with the experimental results (scaled at 0.9608). In general, the alpha-1 lignin sulfate molecule has strong polarizability, structure, and reactivity, which may be used in materials science and biological sensors in the future.

In this study, ferrocene-functionalized methacrylate polymer was synthesized and comprehensively characterized to explore its electrochemical stability, optical properties, and photodiode performance. The monomer (Mon-Tyr-Fc) was prepared by esterification of a ferrocene-tyrosine derivative with methacryloyl chloride, and subsequently polymerized via free radical polymerization (FRP) to yield the homopolymer P(Tyr-Fc). The HOMO–LUMO energy gaps of the Mon-Tyr-Fc and P(Tyr-Fc) calculated by the TD-DFT method. Fluorescence quantum yield measurements showed a strong solvent-dependent behavior in THF and DMSO. Electrochemical analysis via cyclic voltammetry indicated reversible redox behavior, where the anodic and cathodic peak currents varied linearly with scan rate, even at high scan speeds. To evaluate its optoelectronic performance, P(Tyr-Fc) was incorporated into a heterojunction device structure (Al/p-Si/P(Tyr-Fc)/Al). Moreover, under varying light intensities (20–100 mW/cm2), the reverse bias current increased proportionally, confirming its photosensitive behavior. The P(Tyr-Fc) polymer demonstrates a rare combination of redox reversibility, optical activity, and tailorable side-chain functionality, making it a strong candidate for next-generation applications in organic electronics, particularly in the development of organic photovoltaics, wearable sensors, and light-responsive optoelectronic devices such as photodiodes.

Vitamin K is one of the most important fat-soluble vitamins and while there are two main types of vitamin K in nature, known as K1 (phylloquinone) and K2 (menaquinones), there is also a synthetic type of vitamin K known as K3 (menadione). Recent studies have shown that it is crucial to know the non-covalent interactions, ADME and molecular docking of molecules in different solvent media. Therefore, we have performed some quantum chemical calculations, ADME and intra-and intermolecular interaction calculations of a number of K1, K2 and K3 such as K1-water (K1 + W), K1-methanol (K1 + M), K1-triacetin (K1 + T), K2-water (K2 + W), K2-methanol (K2 + M), K2-triacetin (K2 + T), K3-water (K3 + W), K3-methanol (K3 + M), K3-triacetin (K3 + T) performed by Density Functional Theory (DFT) and Multiwfn: A multifunctional wavefunction analyzer. Molecular structures, HOMO-LUMO energies, MEP and electronic properties have been calculated and described using DFT at the level of B3LYP/6-311G (d,p) level. The nature of the molecular interactions between vitamin K and solvents such as water, methanol and triacetin were also investigated using topological analyses such as atoms in molecule (AIM), non-covalent interaction index (NCI), reduced density gradient (RDG), Localized orbital locator (LOL) and electron localization function (ELF). In addition, FMO for electronic transitions, MEP for electrophilic and nucleophilic attack, ADME to investigate how a chemical is processed by a living organism, and Fukui functions to determine electron density are explained. Finally, molecular docking was used to determine the biological activity of the vitamin K.

In this work, 3-(3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)-5-ethoxy-4H-1,2,4-triazole compound has been synthesized and experimentally (FT-IR and 1H and 13CNMR) evaluated. .Density Functional Theory (DFT) is applied to investigate solvent solutes using a variety of solvents. The computed frequencies have been scaled. In global reactive parameters solvents significantly altered the molecule's characteristics behaviour, gas and water has high electrophilicity index which trigger its biological activity. The description focuses on how electron fragments influence the stimulation of electron states. From p*(C23-C24) to p*(C20-C25) and p*(C21-C22), the energy stabilised is 246.13 and 170.28 kcal/mol it is a significant stabilizing energy. Molecular Electrostatic Potential (MEP) shows that vast majority of each positive domain is near hydrogen atoms; almost all of the negative domain is close to NN atoms in both the gas and solvent phases. TDM (Transition Density Matrices) analysis presents graphical representations that depict the ability to transmit charges. Average local Ionization Energy (ALIE) scrutiny uses the colour blue to symbolize the stable sigma bonds, commonly linked to hydrogen atoms that generate protons. The choice of solvent significantly impacts its overall characteristics and chemical activity. In the topological aspect (with solvents), the most fragile acquaintances, binding zones, or the density of electron variations were all detected. Furthermore, a significant relationship exists between the electrical features of solvents and their polarization. According to Lipinski's rule of five, using a pill-sized quantity of such chemicals is generally safe. We also examined the molecule's biological activity by docking an adenogenic receptor. The anti-adenosine replicating protein (1Y56) binds most strongly (-7.10 kcal/mol) and interacts with other molecules in the most non-covalent ways.

Cellobiose is an important compound involved in the breakdown of cellulose. Due to its potential contribution to sustainable energy solutions, it plays a significant role in fields such as microbiology and biochemistry. A comprehensive investigation was conducted to examine the intermolecular interactions between cellobiose (C6H7(OH)4O)2O and water (H2O), sodium hydroxide (NaOH) and urea ((NH2)2CO). Optimised molecular structures were derived based on the crystal structure of cellobiose, focusing on intermolecular and intramolecular hydrogen bonding. TD-DFT was employed to analyse electronic excitations and UV–Vis spectra in various solvents. Additionally, weak interactions were evaluated using RDG-NCI, IRI, IGM and AIM analyses. Chemical reactivity was assessed via the HOMO–LUMO energy gap, ALIE and MEP surface maps. Furthermore, Hirshfeld and Becke surface analyses were employed to investigate weak interactions within the molecular crystal framework. The weak interaction analysis revealed that hydrogen bonding predominantly governs interactions between cellobiose and water, sodium hydroxide and urea.

The effect of solvents and substituents on the C.I. Pigment PR170, the best known member of the naphthol red family, is investigated. Both PR170 and its alkoxy derivatives were analyzed using FTIR, 1H-NMR and UV-Vis spectroscopy. The study included the evaluation of the average local ionization energy (ALIE), MEP, HOMO-LUMO analysis. The nature of intra- and intermolecular contacts in the crystal structure was also investigated using crystal packing and Hirshfeld surface analysis. Covalent and non-covalent interactions in PR170 were comprehensively described by IRI, RDG and ELF. In addition, Natural Bonding Orbital (NBO) and Fukui function calculations were performed. An analysis of the UV-Vis electronic transitions for different solvents was carried out, providing insight into the charge transfer processes within both PR170 and its derivatives. In particular, the research indicated a CT-type excitation at the S2 level during the hole-electron transfer analysis. The NLO results showed that PR170 is a promising candidate for nonlinear optical materials.

This study aimed to find a theoretical solution to the problem of photochemical instability of organic UV filters by changing the solvent environments. For this purpose, the four most important organic filters containing UV-sensitive groups, such as oxybenzone, avobenzone, octinoxate, and padimate O, were first selected, and the theoretically optimized geometries were determined by the density functional theory (DFT) method using the B3LYP/6-31G(d,p) basis set. Frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEP) analyses were conducted to reveal differences in the reactivities of the molecules. The oscillator strengths, absorption wavelengths, and excitation energies in gas, water, ethanol, and n-hexane phases were determined with the help of the conductor-like polarizable continuum model (CPCM) and time-dependent density functional theory (TD-DFT) to study the effect of solvents on chemical parameters. In light of the obtained data, Natural localized molecular orbital (NLMO), atoms in molecules (AIM), and natural bond orbital (NBO) analyses were done to determine the stability and UV filtering capacity of the molecules. Additionally, topological and Fukui investigations were included. Molecular docking, ADME (absorption, delivery, metabolism, and excretion) properties, and Hirshfeld surface analysis were conducted. Finally, with the help of the theoretical data obtained, the results in different solvent environments are interpreted and compared with each other.

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 1 H-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) ++(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 (mu), the linear polarizability (alpha), first hyperpolarizability (beta) beta ) and second hyperpolarizability (gamma) gamma ) 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).

In this investigation, non-covalent interactions in (3-chitin were studied using a combination of computational and crystallographic methods. Specifically, non-covalent interactions were assessed through RDG and IRI analysis and compared with Hirshfeld surfaces and fingerprint plots derived from the crystal structure. Theoretical computations of (3-chitin were carried out using the DFT approach with the B3LYP/6-31G (d,p), LC-BYLP/6-31G (d,p), and M06-2X/6-31G(d,p) basis sets. In addition, we analyzed the molecular electrostatic potential (MEP) and average local ionization energy (ALIE) surfaces to pinpoint nucleophilic and electrophilic regions. We also examined electron density likelihood at bonding and anti-bonding sites by analyzing Electron Localization Function (ELF) and Localised Orbital Locator (LOL) plots.

Polysaccharide sulfates have many valuable types of biological activity, such as anticoagulant, hypolipidemic, antithrombotic, etc. The biological activity of sulfated polysaccharides depends on various physicochemical characteristics. In this work, the synthesis and physicochemical characteristics of gum arabic sulfates were studied. Sulfation of gum arabic was carried out with sulfamic acid in the presence of urea with varying ratios of the sulfating complex. The influence of process duration and temperature on the sulfur content in gum arabic sulfates was assessed. The original and sulfated gum arabic was studied using a complex of physicochemical methods: FTIR, XRD, thermal and elemental analysis and DFT. The introduction of a sulfate group into the gum arabic macromolecule was proven by FTIR spectroscopy by the appearance of corresponding absorption bands. According to thermal analysis, during the sulfation process, the thermal stability of gum arabic decreases due to the formation of low-stable sulfuric acid ester groups.

The organic compound 7–hydroxy–4–methyl coumarin, also known as 4–methylumbelliferone or hymecromone, belongs to the lactone family. The compound’s molecular geometry, the bond angle, and the bond length of its dimers were determined by theoretical calculations using the software packages Gaussian 09W and Multiwfn 3.8. The most stable form of the 7–hydroxyl–4–methyl coumarin molecule is found to be a syn-ht dimer with an energy of −1223.1466 (a.u.).VEDA 4 software was used to determine vibrational assignments and PED values to gain insight into the structural details of these dimers. The vibrations of dimers formed from the same monomer showed remarkable differences. To support the chemical reactivity of the dimers, the HOMO–LUMO energy gap, MEP, and ALIE maps were analyzed. The anti-hh dimer was found to be highly polarizable and reactive in both solvent and gaseous media. In addition, Fukui functions were used to analyze the electrophilic (E +) and nucleophilic (Nu-) sites. The electronic excitation and UV–vis spectra were predicted using the time–dependent density functional theory (DFT) method. RDG-NCI and AIM analyses were utilized for predicting weak interactions between dimer molecules. Electronic parameters such as density of states (DOS) analysis, transition density matrix (TDM), and energy levels of electrons and holes were also analyzed. Based on the theoretical analysis, it is evident that this particular molecule exhibits a propensity for dimerization, with the resulting dimers showing considerable potential for advancement in various fields, particularly in the field of polymers and materials.

Plant biomass is a valuable raw material for the production of important chemicals. Lignin depolymerization processes make it possible to obtain valuable aromatic substances. In this work, the aromatic products of birch ethanol lignin hydrogenation were studied. The lignin depolymerization process was carried out on a ruthenium catalyst, varying the oxidation temperature of the carbon carrier. The hydrogenation products were analyzed by GC, GC-MS and DFT. It was shown that the highest yield of monomeric methoxyphenols (about 11 wt%) was achieved using the 3% Ru/C(400) catalyst. Catalysts have a significant effect on the yield and composition of solid, liquid and gaseous products. Thus, the use of the most effective 3% Ru/C(400) catalyst increased the yield of monomeric methoxyphenols from 2.2 to 11.1 wt% compared to the non-catalytic experiment. The liquid products of birch ethanol lignin hydrogenation mainly consist of syringol derivatives, which were studied using density functional theory methods. Spectroscopic (FTIR and NMR) characteristics, HOMO-LUMO, Mulliken atomic charges, electronic parameters, MEP and ALIE were calculated. Optical softness, softness and maximum charge transfer index values increased with increasing chain length of the alkyl radical and the appearance of a double bond.

This study describes the synthesis, characterisation, in-silico exploration, and theoretical investigation of a novel 5-Methyl-2-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene)hydrazono)thiazolidin-4-one 3 . The structure of the synthesised derivative was successfully confirmed using high-resolution mass spectrometry (HRMS) and 1 H and 13 C nuclear magnetic resonance (NMR) spectroscopy. In addition, a concise theoretical study was employed to elucidate the experimentally observed stability of the compound. On the computational level, this investigation utilised DFT, molecular docking, and molecular dynamics simulations for the (R)-camphor-thiazolidinone derivative. The optimised structure of compound 3 was predicted with the DFT/B3LYP method with the 6-311++G(d,p) ++G(d,p) basis set. The theoretical vibrational modes were assigned and found to be consistent with the observed FT-IR spectrum. The simulated NMR values exhibited good agreement with the experimental NMR chemical shifts, with the deviations of 0.5113 and 3.816 ppm for the 1H and 13C, respectively. The UV-vis spectra indicated the n-* pi* and pi-* pi* transitions in compound 3 , with confirmation of intermolecular charge transfer (ICT) from the FMOs and NBO analyses. The MEP surface, Mulliken, and NPA analyses confirm the presence of reactive sites within compound 3 . NCI-RDG studies revealed the presence of van der Waals (vdW) interactions and the absence of hydrogen bonding within the studied molecule. The molecular docking analysis indicates that compound 3 exhibits a strong inhibitory effect on the targeted protein 6HQO, which, in turn, is associated with breast cancer. The molecular dynamics analysis validates the accuracy of the docking results.