Red-shifted Absorption Research Articles

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.

Robust Thiazole-Linked Covalent Organic Frameworks for Water Sensing with High Selectivity and Sensitivity.

The rational design of covalent organic frameworks (COFs) with hydrochromic properties is of significant value because of the facile and rapid detection of water in diverse fields. In this report, we present a thiazole-linked COF (TZ-COF-6) sensor with a large surface area, ultrahigh stability, and excellent crystallinity. The sensor was synthesized through a simple three-component reaction involving amine, aldehyde, and sulfur. The thiazole and methoxy groups confer strong basicity to TZ-COF-6 at the nitrogen sites, making them easily protonated reversibly by water. Therefore, TZ-COF-6 displayed color change visible to the naked eye from yellow to red when protonated, along with a red shift in absorption in the ultraviolet-visible diffuse reflectance spectra (UV-vis DRS) when exposed to water. Importantly, the water-sensing process was not affected by polar organic solvents, demonstrating greater selectivity and sensitivity compared to other COF sensors. Therefore, TZ-COF-6 was used to detect trace amounts of water in organic solvents. In strong polar solvents, such as N,N-dimethyl formamide (DMF) and ethanol (EtOH), the limit of detection (LOD) for water was as low as 0.06% and 0.53%, respectively. Even after 8 months of storage and 15 cycles, TZ-COF-6 retained its original crystallinity and detection efficiency, displaying high stability and excellent cycle performance.

Origin of extended visible light absorption in nitrogen-doped CuTa2O6 perovskites: the role of copper defects

Abstract The optical band gap of the semiconductor CuTa2O6, synthesised via solid-state reaction, can be greatly reduced by annealing in ammonia, which leads to a significant red-shift of the visible light absorption. Using X-ray photoelectron spectroscopy (XPS), we have shown that this absorption extension does not result from the incorporation of nitrogen, but can be attributed to copper defects formed under the reducing conditions of ammonia treatment. Photocatalytic hydrogen evolution experiments were used to investigate the influence of these defects on the photocatalytic performance. We have further shown that CuTa2O6 with similar increased visible light absorption can be prepared by annealing with an organic reducing agent – sodium citrate – in inert gas atmosphere.

Plasma electrolytic formation and characterization of MnWO4/WO3 film heterostructures

MnWO4/WO3 p-n heterojunction films were fabricated using a one-step method consisting of the plasma electrolytic oxidation (PEO) of titanium in homogeneous electrolytes containing paratungstate ions and stable water-soluble EDTA-chelated manganese. The influences of the formation current density and W:Mn molar ratio of the electrolyte, which was varied from 1:2 to 2:1, on the composition, morphology, and optical and photocatalytic properties of the resulting coatings were studied. X-ray diffraction analysis, scanning electron microscopy, energy dispersive X-ray analysis, Raman spectroscopy, and ultraviolet diffuse reflectance spectroscopy were used to characterize the formed composites. Regardless of the W:Mn ratio of the electrolyte, the coatings contained crystalline t-WO3 and m-MnWO4. Depending on the formation conditions, the optical band gap energies of the composites varied from 2.63 to 3.01 eV. The largest absorption red shift and lowest band gap energy were observed in the film composite formed in an electrolyte with W:Mn = 2:1, at a current density of 0.2 A cm−2. Composites obtained in electrolytes with W:Mn ratios of 2:1 and 1:1 exhibited photocatalytic activity in the degradation of rhodamine C and methyl orange dyes in the presence of 10 mmol L–1 H2O2 under ultraviolet and visible light irradiation. The role of hydrogen peroxide in this dye degradation on PEO-coated composites under light irradiation is discussed.

Linear and nonlinear properties of Violerythrin and the quinoid carotenoid isorenieratene-3,3′-dione

This study investigates the optical properties and first-order hyperpolarizability of Violerythrin (SV) and quinoid carotenoid isorenieratene-3,3′-dione (IRD) structures, prominent natural nonlinear materials, using DFT and TD-DFT methods. Employing B3LYP and CAM-B3LYP functionals with a 6–311++G (d, p) basis set, calculations are conducted in both gas and acetone environments. Results show IRD's preference due to its closer alignment with experimental values and its red-shifted absorption compared to SV. In acetone, reductions in HOMO-LUMO energy gaps and increases in electrophilicity index suggest potential electron transfer with low band gap molecules. Higher dipole moments in acetone indicate increased charge transfer due to solvation. IRD exhibits superior nonlinear optical characteristics compared to SV in both acetone and gas phases, highlighting avenues for further experimental exploration.

Positioning of functional group for tailoring absorption spectrum of carbon dots: Insights from density functional theory

This research provided a comprehensive theoretical investigation into the tailoring of absorption in carbon dots (CDs) through the positioning of functional groups (amino and carbonyl) on their surfaces, employing Density Functional Theory (DFT). This study not only unveils the underlying physical mechanisms governing the absorption properties of CDs but also provides valuable insights into the optimal positioning of functional groups to achieve redshift absorption. A detailed analysis of the electronic structure provided a profound understanding of the intricate relationship between the optical behaviors exhibited by the system's CDs. By strategically arranging these functional groups, the CDs' electric circular dichroism (ECD) spectra were unique, which might coherently indicate the molecular chirality behavior in the CDs system. This paves the way for exciting possibilities in their potential biomedical and optoelectronic applications.

Influence of the meso-/1,9-substituents on the structure, redox and optical properties of triaryldipyrrins

meso-/1,9-substituted triaryldipyrrins were synthesized. The X-ray crystal structure revealed the large 1,9-substituted group increased angle between two 1,9-substituted groups. The absorption and fluorescence properties of obtained triaryldipyrrins showed ICT absorptions and the electron-withdrawing group at 1,9-position induced blue-shifted absorption relative to red-shifted absorption caused by the electron-withdrawing group at meso-position. The optical and redox properties and DFT calculation supported the electron-withdrawing group at 1,9-position displays and exhibited a stronger effect than the electron-withdrawing group at meso-position.

Reversible C═N Bond Formation Controls Charge-Separation in an Aza-Diarylethene Photoswitch.

Diarylethenes belong to the most eminent photoswitches and have been studied for many decades. They are found in virtually every field of application and have become highly valuable molecular tools for instilling light-responsiveness into materials, catalysts, biological systems, or pharmacology. In this work, we present a novel and distinct type of pyrimidine-based aza-diarylethene, which undergoes a highly unusual zwitterion-forming photoreaction. During this fully reversible process, a CN double bond is established under concomitant aromatization and thiophene-ring opening. The metastable zwitterion thus possesses a positively charged extended aromatic structure and an independent conjugated thiolate function. It can further photoisomerize between a more stable Z and a less stable E isomer, resulting in effective four-state photoswitching. Unusual for diarylethenes, the metastable isomers show negative solvatochromism and red-shifted absorption in apolar solvents. With this behavior, aza-diarylethenes effectively bridge the properties of merocyanines and diarylethenes. Thermal stability of the zwitterions can be modulated from very labile to highly stable behavior in response to pH, again in a fully reversible manner. Pyrimidine-based aza-diarylethene thus establishes a unique photoreaction mechanism for diarylethenes, allowing control of charge separation, thermal stability, and color generation in a different way than hitherto possible.

Effect of spirocyclization of xanthene dyes on linear and nonlinear optical properties by considering D-π-A and D-A-D Systems: DFT and TD-DFT approach

Spirocyclization, a unique feature of xanthene dyes, makes it a promising candidate for developing fluorescent ratiometric probes for sensing, imaging, tracking, and labeling. How will this feature of xanthene dyes influence the linear and nonlinear optical properties? To examine the effect of spirocyclization of xanthene dyes, we have selected both the open-close form of rhodamine B and π-extended xanthene dyes substituted with thienyl and thieno[3,2-b]thienyl group at position 3 and 6. Here, rhodamine B will serve as the (Donor)D-π-A(Acceptor) system and thiophene-substituted xanthene dyes will serve as the D-A-D system. The geometry optimization of the close-open form of xanthene dyes at B3LYP/6–311++G(d,p) and CAM-B3LYP/6–311++G(d,p) revealed that the open form is energetically more stable in the S0 state than the closed form. The vertical excitation energy (ΔE), from Time-Dependent-Density Functional Theory (TD-DFT) calculation at B3LYP/6–311++G(d,p), CAM-B3LYP/6–311++G(d,p), ωB97XD/6–311++G(d,p) revealed that (ΔE)open < (ΔE)close. Further, the open form of xanthene dyes displays red-shifted absorption compared to the closed form. The λVt of xanthene dyes (open-close forms) is mainly assigned to HOMO → LUMO transition (S0 → S1) with % orbital contribution for open form ∼ 90 % and close form ∼ 60 %. The oscillator strength of xanthene dyes is obtained in the range of 0.01 – 1.74. The λVt of xanthene dyes is in agreement with experimental absorption. The static polarizability (α0), first-order hyperpolarizability (β0), second-order hyperpolarizability (γ), molecular hyperpolarizability (µβ0), and frequency-dependent hyperpolarizability (β1064), of the open form of xanthene dyes, were found to be higher than the close form. Thus, the open form of xanthene dyes will show superior linear and nonlinear optical properties than the closed form. The thienyl[3, 2-b] thieno substituted xanthene dye with red-shifted absorption shows higher α0, β0, γ, µβ0, β1064, and γ values, show better linear and NLO properties than thienyl and diethylamine substituted xanthene dyes.

NIR-II-Absorbing TMB Derivative for 1064 nm-Excited Photothermal Immunoassay.

Materials exhibiting strong absorption in the NIR-II region are appealing for photothermal conversion-based imaging, diagnosis, and therapy, due to better thermal effect and decreased absorption of water in such a region. 3,3',5,5'-Tetramethylbenzidine (TMB), the typical substrate in ELISA, has been explored in photothermal immunoassay, since its oxidation product (oxTMB) is photothermally active in the NIR region. However, its absorption at 1064 nm (the most often used laser wavelength in photothermal studies) is not appreciable, thus limiting the assay sensitivity. Here, we proposed a derivative of TMB (3,3'-dimethoxy-5,5'-dimethylbenzidine, 2-OCH3) bearing higher NIR-II absorption for 1064 nm-excited photothermal immunoassay. Since electron-donating groups can help decrease the energy gap of molecules (here -CH3 → -OCH3), the oxidation product of 2-OCH3 exhibited substantially red-shifted absorption as compared with oxTMB, leading to a more than twofold higher absorption coefficient at 1064 nm. As a result, 2-OCH3 showed enhanced sensitivity over TMB in a photothermal immunoassay (PTIA), yielding a limit of detection (LOD) of 0.1 ng/mL for prostate-specific antigen (PSA). The feasibility of 2-OCH3-based PTIA for diagnosis was further validated by analyzing PSA in 61 serum samples. Considering its superior photothermal performance, 2-OCH3 can be explored for a broad range of photothermal applications.

Benzannulated Double Aza[9]helicenes: Synthesis, Structures, and (Chir)optical Properties.

A benzannulated double aza[9]helicene 1 was successfully synthesized via a one-pot oxidative fusion reaction. 1 was derivatized to N-alkylated double aza[9]helicene 1-Et and 1-Bu, whose structures were determined by X-ray diffraction analysis. 1-Et and 1-Bu exhibited red-shifted absorption and fluorescence spectra compared to single aza[9]helicene. The double aza[9]helicenes were expected to have two different conformers. Consistent with solid-state structure, the chiral-isomer was estimated to be more stable by 16 kcal/mol relative to meso-isomer. Indeed, enantiomers of 1-Et and 1-Bu were optically resolved by HPLC and showed mirror-imaged CD and CPL spectra with the CPL brightness up to 19.2 M-1cm-1 for 1-Bu.

Carbohydrazide-Based schiff bases for selective Hg (II) ion sensing and computational analysis of cholesterol lowering activity

The presence of mercury ion (Hg (II)) in the environment is a serious health concern. Therefore, it is essential to measure and monitor the levels of Hg (II) in the environment to safeguard public health. This study focuses on the synthesis of carbohydrazide-based Schiff bases (4–5) and exhibit a red-shift in absorption upon addition of Hg (II) ion, making them highly selective and sensitive in detecting Hg (II). The confirmation of the synthesized compounds was achieved using (1H and 13C) NMR spectroscopy and mass spectrometry. Additionally, the detection limits towards Hg (II) were determined to be 7.56 × 10-7 M and 1.42 × 10-6 M for compounds 4 and 5, respectively. The 1H NMR spectra provided evidence of interactions between compounds 4–5 and Hg (II) ion. The compounds 4 and 5 were evaluated for Bioactivity, Drug likeness parameters and Prediction of Activity Spectra (PASS) analysis to design a new molecule with a favorable pharmacological profile. Based on the PASS results, molecular docking studies of compounds 4 and 5 were performed with Cholesteryl Ester Transfer Protein (CETP) (PDB ID: 2OBD), revealing inhibitory activity. These findings suggest the potential of these compounds as candidates for antihyperlipidemic or cholesterol-lowering agents.

Polaron Formation in Conducting Polymers: A Novel Approach to Designing Materials with a Larger NLO Response.

Substantial efforts have been made to design and investigate new approaches for high-performance nonlinear optical (NLO) materials. Herein, we report polaron formation in conducting polymers as a new approach to designing materials with a large NLO response. A comparative study of polypyrrole and polypyrrole-based polaron (nPy+ where n = 1, 3, 5, 7, and 9) is carried out for optoelectronic and NLO properties. The studied polarons (PPy+) show excellent electronic properties and have reduced ionization potential (IP) as compared to neutral PPy, and a monotonic decrease is observed with increased chain lengths (1Py to 9Py). Interesting trends of global reactivity descriptors can be seen; the softness (S) increases with an increase in the chain length of PPy, while the hardness (η) decreases in the same fashion. The EH-L gaps for the PPy+ polaronic state are significantly lower than their corresponding neutral PPy. In the polaronic model (PPy+), radicals decisively reduce the crucial excitation energy, reminiscent of excess electrons (alkali metals). The performed TDOS spectral analysis further justifies the better conductive and electronic properties of polarons (PPy+) with increased chain lengths (conjugation). The static hyperpolarizability response (βo) is recorded up to 1.3 × 102 au for 9Py, while for polaron 9Py+, it has increased up to 3.2 × 104 au. The static hyperpolarizability of the 9Py+ polaronic state is 246 times higher than that of the corresponding neutral analogue, 9Py. It is observed that the values of βo obtained at the CAM-B3LYP/6-311+G(d,p) level of theory are comparable to those obtained at the LC-BLYP and ωB97XD functionals. The βvec values show a strong correlation with the total hyperpolarizability (βo). Furthermore, the calculated second harmonic generation (SHG) values are up to 4.0 × 106 au at 532 nm, whereas electro-optic Pockel's effect (EOPE) is much more pronounced at the smaller dispersion frequency (1064 nm). The TD-DFT study reveal the red-shifted absorption maxima (λmax) with an increased length of PPy+. A significant reduction in excitation energy (ΔE) is observed with increased length of PPy and PPy+, which also favors the improved NLO response. Hence, the studied thermally conducting polypyrrole-based polarons (PPy+) are new entries into NLO materials with better electrical and optical features.

Acenaphthylene-Based Chromophores for Dye-Sensitized Solar Cells: Synthesis, Spectroscopic Properties, and Theoretical Calculations.

A set of acenaphthylene dyes with arylethynyl π-bridges was tested for dye-sensitized solar cells (DSSCs). Crucial steps for the extension of the conjugated system from the acenaphylene core involved Sonogashira coupling reactions. Phenyl, thiophene, benzotriazole, and thieno-[3,2-b]thiophene moieties were employed to extend the conjugation of the π-bridges. The systems were characterized by cyclic voltammetry and by UV-vis absorption and emission. The spectroscopic characterization showed that the last three bridges resulted in red-shifted absorption and emission spectra relative to the parent phenyl-bridged compound, in accordance with TD-DFT calculations. The phenylethynyl derivative 6a achieved a conversion efficiency of 2.51% with Voc, Jsc, and FF values of 0.365 V, 13.32 mA/cm2, and 0.52, respectively. The efficiency of this compound improved to 3.15% with the addition of CDCA (10 mM), representing the best efficiency result in this study. The overall conversion efficiency of the other aryl derivatives 6b-d proved to be significantly inferior (14-40%) to that of 6a due to a significant decrease of Jsc.

Tuning the Liquid Crystallinity and Electroluminescence via Sulfonation of S-Annulated Perylene Tetraester.

This study presents a comparative analysis of S-annulated perylene tetraester (PTE-S) and its sulfone (PTE-SO2) analogue. This sulfone modification reduced melting point and stabilized a room temperature columnar rectangular (Colr) phase in contrast to its parent PTE-S which showed a crystalline behaviour at room temperature. This molecular design also leads to red-shifted absorbance and emission in comparison to PTE-S, along with a tuning of photoluminescence from sky blue to green, achieving an impressive quantum yield of 85 %. OLED devices fabricated using PTE-SO2 as emitter material at concentrations of 0.2, 0.5, and 1 wt.% in CBP as host material. A maximum external quantum efficiency (EQE) of 2.9 % was observed with the 0.5 wt.% PTE-SO2 in CBP with CIE coordinates of (0.45, 0.35), accompanied by an orange luminance of 848 cd/m2. Notably, a device with a 0.5 wt% doping concentration of PTE-S demonstrates an EQE of 3.5 %, and cyan luminance of 2,598 cd/m2.

Improved efficiency and stability for acridine orange sensitizers by adding electron donating/accepting π-linker moieties

Shortcomings associated with metal-free dye-sensitized solar cells can be overcome with dye modification. Using Density Functional Theory (DFT) and Time Dependent (TD-DFT), acridine orange dyes (main Donors) are modified with molecular moieties (2-Hydroxy-4-propoxyphen)(phenyl)methanone (UV absorber), 4,4′-Dimethoxydiphenylamine (Donor 1), 2-(Thiophen-2-yl)-1,3,4-oxadiazole (π-bridge), anisole (Donor 2), cyanoacetic-acid and carboxylic-acid functional groups (Acceptors 1 and 2), to form new UV Absorber-D-(A)2 and D’- π -D-(A)2 dyes with least computational costs, where acridine derivatives act as main donors. Absorption spectra, highest-occupied molecular orbitals, and lowest-unoccupied molecular orbitals are predicted by DFT and TD-DFT calculations. Ionization potential, electron affinity, electronegativity and light-harvesting efficiency are predicted with frontier-molecular orbital energies by Koopmans' theorem, using TiO2 conduction-band edge (ECB −4.0 eV) and [I-/I3-] redox-potential (-4.80 eV). Absorption redshifts with expanded range of 700 nm, and improved energy-alignment with TiO2, charge-transfer processes, redox-couple compatibility, cell stability and higher performance are all achieved by molecular level tuning of dyes.

Structural insights into the unusual core photocomplex from a triply extremophilic purple bacterium, Halorhodospira halochloris.

Halorhodospira (Hlr.) halochloris is a triply extremophilic phototrophic purple sulfur bacterium, as it is thermophilic, alkaliphilic, and extremely halophilic. The light-harvesting-reaction center (LH1-RC) core complex of this bacterium displays an LH1-Qy transition at 1,016 nm, which is the lowest-energy wavelength absorption among all known phototrophs. Here we report the cryo-EM structure of the LH1-RC at 2.42 Å resolution. The LH1 complex forms a tricyclic ring structure composed of 16 αβγ-polypeptides and one αβ-heterodimer around the RC. From the cryo-EM density map, two previously unrecognized integral membrane proteins, referred to as protein G and protein Q, were identified. Both of these proteins are single transmembrane-spanning helices located between the LH1 ring and the RC L-subunit and are absent from the LH1-RC complexes of all other purple bacteria of which the structures have been determined so far. Besides bacteriochlorophyll b molecules (B1020) located on the periplasmic side of the Hlr. halochloris membrane, there are also two arrays of bacteriochlorophyll b molecules (B800 and B820) located on the cytoplasmic side. Only a single copy of a carotenoid (lycopene) was resolved in the Hlr. halochloris LH1-α3β3 and this was positioned within the complex. The potential quinone channel should be the space between the LH1-α3β3 that accommodates the single lycopene but does not contain a γ-polypeptide, B800 and B820. Our results provide a structural explanation for the unusual Qy red shift and carotenoid absorption in the Hlr. halochloris spectrum and reveal new insights into photosynthetic mechanisms employed by a species that thrives under the harshest conditions of any phototrophic microorganism known.

Dual-mode aptasensor based on a coumarin–benzothiazole fluorescent and colorimetric probe for label-free and visual detection of ochratoxin A

Ochratoxin A (OTA) is regarded as a harmful mycotoxin that severely influences human health by increasing the risk of diseases. Although conventional quantitative methods for OTA detection have been developed, there remain drawbacks of limited signal transduction, bulky instrument requirements, high cost, and sophisticated sample pretreatment. Herein, we successfully synthesize a coumarin-benzothiazole molecule named DR1 to construct a dual-mode aptasensor (DR1/OBA) by simultaneously producing fluorescent and colorimetric signals when binding to OTA binding aptamer (OBA). In fluorescent mode, the fluorescence of DR1/OBA will be switched off and provide rapid, label-free, and sensitive detection efficacies via the OTA competition. In colorimetric mode, the purple-color of DR1 tends to a blue-color state with a red-shifted absorbance by forming DR1/OBA. The blue-shifted absorbance will be observed with OTA competition and the purple-color state of DR1 can be recovered. Based on this unique phenomenon, a smartphone-based detection platform has been established to convert the color change into RGB values and realize the visual detection for spiked OTA quantification in real samples. As expected, the dual-mode aptasensor allows portable, reliable, sensitive, and visual detection for OTA in sophisticated scenarios. It will hold great potential in advancing research in mycotoxins and the development of aptamer-based biosensing.

Tethered Trimeric Small-molecular Acceptors through Aromatic-core Engineering for Highly Efficient and Thermally Stable Polymer Solar Cells.

Polymer solar cells (PSCs) rely on a blend of small molecular acceptors (SMAs) with polymer donors, where thermodynamic relaxation of SMAs poses critical concerns on operational stability. To tackle this issue, tethered SMAs, wherein multiple SMA-subunits are connected to the aromatic-core via flexible chains, are proposed. This design aims to an elevated glass transition temperature (Tg) for a dynamical control. However, attaining an elevated Tg value with additional SMA subunits introduces complexity to the molecular packing, posing a significant challenge in realizing both high stability and power conversion efficiency (PCE). In this study, we initiate isomer engineering on the benzene-carboxylate core and find that meta-positioned dimeric BDY-β exhibits more favorable molecular packing compared to its para-positioned counterpart, BDY-α. With this encouraging result, we expand our approach by introducing an additional SMA unit onto the aromatic core of BDY-β, maintaining a meta-position relative to each SMA unit location in the tethered acceptor. This systematic aromatic-core engineering results in a star-shaped C3h-positioned molecular geometry. The supramolecular interactions of SMA units in the trimer contribute to enhancements in Tg value, crystallinity, and a red-shifted absorption compared to dimers. These characteristics result in a noteworthy increase in PCE to 18.24 %, coupled with a remarkable short-circuit current density of 27.06 mA cm-2. More significantly, the trimer-based devices delivered an excellent thermal stability with over 95 % of their initial efficiency after 1200 h thermal degradation. Our findings underscore the promise and feasibility of tethered trimeric structures in achieving highly ordered aggregation behavior and increased Tg value in PSCs, simultaneously improving in device efficiency and thermal stability.

Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study.

The purpose of the S01-S05 series of end-capped modified donor chromophores is to amplify the energy conversion efficiency of organic solar cells. Using quantum chemical modeling, the photophysical and photoelectric characteristics of the S01-S05 geometries are examined. The influence of side chain replacement on multiple parameters, including the density of states (DOS), molecular orbital analysis (FMOS), exciton-binding energy (Eb), molecular electrostatic potential analysis, dipole moment (μ), and photovoltaic characteristics including open circuit voltage (VOC), and PCE at minimal energy state geometries, has been investigated employing density functional theory along with TD-DFT analysis. The molar absorption coefficient (λmax) of all the proposed compounds (S01-S05) was efficiently enhanced by the terminal acceptor alteration technique, as demonstrated by their scaling up with the reference molecule (SR). Among all molecules, S04 has shown better absorption properties with a red shift in absorption having λmax at 845nm in CHCl3 solvent and narrow energy gap (EG) 1.83eV with least excitation energy (Ex) of 1.4657eV. All created donors exhibited improved FF and VOC than the SR, which significantly raised PCE and revealed their great efficiency as OSC. Consequently, the results recommended these star-shaped molecules as easily attainable candidates for constructing extremely efficient OSCs.