Lowest Unoccupied Molecular Orbital Energy Research Articles

Theoretical studies of electronic and optical characteristics in donor-π-Acceptor (D-π-A) dyes: DFT and TD-DFT methods

Abstract This research focused on enhancing D-π-A organic dyes derived from coumarin and its derivatives, collectively referred to as D-CM-A dyes. The study aimed to improve these dyes by introducing various donors and acceptors to the coumarin structure. Six new coumarin dyes were evaluated, primarily for their potential application in dye-sensitized solar cells (DSSCs) to enhance energy efficiency. The analysis involved calculating the geometry, electronic properties, and optoelectronic characteristics of the dye molecules using DFT and TD-DFT methods with the B3LYP functional and the 6-311G basis set in both gas and solvent phases. The primary focus was to understand how modifications to the π-conjugated D-π-A organic dyes influenced their optoelectronic properties, including key factors such as maximum absorption wavelength (λmax), highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), and energy gap (Egap). Additionally, the study explored the photovoltaic properties of these dyes. The findings highlighted D4-CM-A4 as a promising candidate with the narrowest energy gap, while D1-CM-A1 and D2-CM-A2 showed superior light-harvesting efficiencies (LHE) compared to other derivatives. In conclusion, this study suggests that D1-CM-A1 and D2-CM-A2 are favourable choices for enhancing the performance of DSSCs due to their promising optoelectronic properties.

Long-lifespan thin Li anode achieved by dead Li rejuvenation and Li dendrite suppression for all-solid-state lithium batteries

Solid polymer electrolytes (SPEs) are considered to be one of the most promising systems applied in all-solid-state lithium metal batteries (ASSLMBs) on account of their chemical and electrochemical robustness, mechanical stability, cost-effective and scalable manufacturing techniques. Lately, significant endeavors have been directed towards mitigating the formation of the Li dendrite in SPE-based ASSLMBs, while research on the inactive lithium in the forms of the solid-electrolyte interface has been rarely reported. Herein, a bi-functional GaI3 additive is developed for in-situ generating Li3Ga alloy for suppressing Li dendrite growth, as well as I3− in recovering dead lithium. Relying on the density functional theory (DFT) results, the Li atom prefers to deposit on the Li3Ga surface and then guide uniform Li deposition, while the I3 species features a relatively lower lowest unoccupied molecular orbital (LUMO) energy level (-2.12 eV), meaning a higher electron affinity, which is beneficial for reviving inactive lithium to counterbalance the loss of lithium. As a result, in comparison to cells employing pure PEGDME-based electrolytes, the Li-Li symmetric cells utilizing GaI3-containing solid-state electrolyte exhibited a cycling life nearly 30 times longer at a current density/capacity of 0.2 mA/cm2, 0.2 mAh/cm2. The full batteries of LFP//1%GaI3-SPE//40 µm Li delivered a noteworthy capacity retention of 82% after 1300 cycles at a rate of 1 C.

Surface‐enhanced Raman scattering of carbazole‐based covalent triazine framework

AbstractA kind of carbazole‐based covalent triazine framework (CTF‐Cz) has been synthesized from a carbazole derivative. The porous polymer can efficiently adsorb probe molecules due to the strong intermolecular interactions caused by the polar triazine moiety. CTF‐Cz directly serves as the surface‐enhanced Raman scattering substrate without any post proceeding techniques. The enhancement factor of CTF‐Cz is ~105 for detecting rhodamine 6G (R6G). The lowest unoccupied molecular orbital energy level of CTF‐Cz (−3.93 eV) is much lower than that of R6G, which is in favor of the charge transfer from R6G to CTF‐Cz for illumination under a 532 nm laser, which is proved by time resolved photoluminescence spectra. The efficient charge transfer induced by the strong intermolecular π–π interactions and large molecular‐orbital delocalization contribute to the enhanced Raman signals of R6G on CTF‐Cz.

Cyanopyridoimidazole/1,2-Aminothiol Click Reaction: A Novel Bioorthogonal Reaction for Synthesis of Radiotracers.

We herein described the design and synthesis of the cyanopyridoimidazoles (CPIs) as new bioorthogonal click reagents toward 1,2-aminothiol groups. Kinetic and density functional theory-based studies of the synthetic compounds revealed that incorporating an electron-withdrawing substituent into the CPI scaffold lowers its lowest unoccupied molecular orbital energy, consequently increasing reactivity. Optimized CPI 8a showed rapid reactivity and high stability in physiological conditions and has been demonstrated to be suitable for various radiotracer synthetic methods. Based on the new bioorthogonal reaction, a [67Ga]Ga-labeled prostate-specific membrane antigen-targeted probe was successfully prepared for in vivo imaging of prostate cancer in an animal model.

Regioselectively dibrominated bis-acenaphthoquinone diimides: A strong acceptor unit for n-type conjugated polymers

We report the first synthesis and characterization of two dibrominated bis-acenaphthoquinone diimides isomers (8,8′-2Br-BAI and 5,8′-2Br-BAI), on the basis of the synthetic strategy started from a regioselective bromination of acenaphthylene imide (AI) derivative, followed by the preparation of AI-derived mono-/di-ketone derivatives that are used to conduct Knoevenagel condensation reactions. The isomeric effects of two bromo substituents on the structure and electronic properties of the resulting BAI derivatives are thoroughly studied by the combined experimental and theoretical investigations. The results unravel that 2-decyltetradecyl-substituted 8,8′-2Br-BAI presents good solubility, near-coplanar configuration, and low-lying lowest unoccupied molecular orbital energy level (LUMO, −4.17 eV). Based on this strong acceptor motif, two novel D-A type n-CPs (P1 and P2) are also prepared by using thiophene or bithiophene as the D unit, respectively. Compared with the thiophene-linked P1, incorporating centrosymmetric bithiophene unit into the P2's main chain improves its molecular symmetry and linearity, both of which facilitate the formations of strong interchain organization, good film crystallinity, and desirable electron-transporting performance, showing the highest electron mobility of up to 0.011 cm2 V−1 s−1. This work provides a fundamental understanding of structure-performance relationship of BAI-based n-CPs and highlights the great promise of 8,8′-2Br-BAI as a strong acceptor unit for engineering n-type organic/polymeric semiconductors.

Surface Work Function‐Induced Thermally Vulnerable Solid Electrolyte Interphase Formation on the Negative Electrode for Lithium‐Ion Batteries

AbstractThe chemical composition significantly affects the inherent electrical surface properties of the graphite and SiO electrodes, which further, significantly alters the thermal stability of solid electrolyte interphase (SEI) on the negative electrodes. Because the work function of the graphite edge plane is lower than that of the SiO2‐dominant SiO electrode when the electrode is initially lithiated, charge transfer toward the electrolyte is hindered by the high work function of SiO2. Given the increased solubility of the SEI film on SiO, which makes it vulnerable to self‐discharge at higher temperatures than graphite, SiO electrodes exhibit inferior electrochemical performance at high temperatures compared to graphite electrodes. To enhance the performance of SiO electrodes at high temperatures, it is essential to modify the surface work function of the Si‐based electrodes or the lowest unoccupied molecular orbital energy level of the electrolyte additive.

Simultaneous Catalytic Acceleration of White Phosphorus Polymerization and Red Phosphorus Potassiation for High-Performance Potassium-Ion Batteries.

Red phosphorus (P) as an anode material of potassium-ion batteries possesses ultra-high theoretical specific capacity (1154mAhg-1 ). However, owing to residual white P during the preparation and sluggish kinetics of K-P alloying limit its practical application. Seeking an efficient catalyst to address the above problems is crucial for the secure preparation of red P anode with high performance. Herein, through the analysis of the activation energies in white P polymerization, it is revealed that the highest occupied molecular orbital energy of I2 (-7.40eV) is in proximity to P4 (-7.25eV), and the lowest unoccupied molecular orbital energy of I2 molecule (-4.20eV) is lower than that of other common non-metallic molecules (N2 , S8 , Se8 , F2 , Cl2 , Br2 ). The introduction of I2 can thus promote the breaking of the P─P bond and accelerate the polymerization of white P molecules. Besides, the ab initio molecular dynamics simulations show that I2 can enhance the kinetics of P-K alloying. The as-obtained red P/C composites with I2 deliver excellent cycling stability (358mAhg-1 after 1200 cycles at 1Ag-1 ). This study establishes catalysis as a promising pathway to tackle the challenges of P anode for alkali metal ion batteries.

Unveiling the impact of exchange-correlation functionals on the description of key electronic properties of non-fullerene acceptors in organic photovoltaics.

Non-fullerene electron acceptors have emerged as promising alternatives to traditional electron-acceptors in the active layers of organic photovoltaics. This is due to their tunable energy levels, optical response in the visible light spectrum, high electron mobility, and photochemical stability. In this study, the electronic properties of two representative non-fullerene acceptors, ITIC and Y5, have been calculated within the framework of density functional theory using a range of hybrid and non-hybrid density functionals. Screened range-separated hybrid (SRSH) approaches were also tested. The results are analyzed in light of the previously reported experimental outcomes. Specifically, we have calculated the oxidation and reduction potentials, fundamental and optical gaps, the highest occupied molecular orbital and lowest unoccupied molecular orbital energies, and exciton binding energies. Additionally, we have investigated the effects of the medium dielectric constant on these properties employing a universal implicit solvent model. It was found that hybrid functionals generally perform poorly in predicting oxidation potentials, while non-hybrid functionals tend to overestimate reduction potentials. The inclusion of a large Hartree-Fock contribution to the global or long range was identified as the source of inaccuracy for many hybrid functionals in predicting both redox potentials and the fundamental and optical gaps. Corroborating with the available literature, ∼50% of all tested functionals predicted very small exciton binding energies, within the range of ±0.1eV, that become even smaller by increasing the dielectric constant of the material. Finally, the OHSE2PBE and tHCTHhyb functionals and the optimal tuning SRSH approach emerged as the best-performing methods, with good accuracy in the description of the electronic properties of interest.

Asymmetric Fluorene‐Based Fused‐Ring Molecules Acceptors for Fullerene‐Free Organic Solar Cells

Asymmetric fluorene‐based fused‐ring molecules acceptors 2,2′‐((2Z,2′Z)‐(((11,11‐dioctyl‐5,5‐dioxido‐11H‐benzo[b]fluoreno[2,3‐d]thiophene‐3,9‐diyl)bis(3‐octylthiophene‐5,2‐diyl))‐bis(methaneylylidene))bis(3‐oxo‐2,3‐dihydro‐1H‐indene‐2,1‐diylidene))dimalononitrile [BTOFIC] and 2,2′‐((2Z,2′Z)‐((5,5′‐(11,11‐dioctyl‐11H‐benzo[b]fluoreno[2,3‐d]thiophene‐3,9‐diyl)bis(3‐octylthiophene‐5,2‐diyl))bis(methanylylidene))‐bis(3‐oxo‐2,3‐dihydro‐1H‐indene‐2,1‐diyl‐idene))dimalononitrile [BTFIC] are synthesized. BTOFIC and BTFIC are easily soluble in common organic solvents. The highest occupied molecular orbital energy levels, the lowest unoccupied molecular orbital energy levels, and the bandgaps (Egs) of BTOFIC and BTFIC are −5.91, −3.87, and 2.04 eV and −5.72, −3.81, and 1.91 eV, respectively. BTOFIC and BTFIC show the maximum absorption peak (λmax) at 548 and 648 nm and a strong shoulder peak at 592 and 576 nm in film, and the optical bandgaps of 1.87 and 1.81 eV, respectively. The organic solar cells (OSCs) fabricated with poly[4,8‐bis(5‐(2‐ethylhexyl)thiophen‐2‐yl)benzo[1,2‐b;4,5‐b′]dithiophene‐2,6‐diyl‐alt‐(4‐(2‐ethylhexyl)‐3‐fluorothieno[3,4‐b]thiophene‐)‐2‐carboxylate‐2‐6‐diyl)] [PTB7‐Th]:BTOFIC and PTB7‐Th:BTFIC show a power conversion efficiency of 3.31% and 5.35%, respectively. In this research, it is revealed that BTOFIC and BTFIC can be potential asymmetric non‐fullerene acceptors for further development of OSCs.

Band Structure Optimized by Electron-Acceptor Cations for Sensitive Perovskite Single Crystal Self-Powered Photodetectors.

Low-dimensional perovskites afford improved stability against moisture, heat, and ionic migration. However, the low dimensionality typically results in a wide bandgap and strong electron-phonon coupling, which is undesirable for optoelectronic applications. Herein, semiconducting A-site organic cation engineering by electron-acceptor bipyridine (bpy) cations (2,2'-bpy2+ and 4,4'-bpy2+) is employed to optimize band structure in low-dimensional perovskites. Benefiting from the merits of lower lowest unoccupied molecular orbital (LUMO) energy for 4,4'-bpy2+ cation, the corresponding (4,4'-bpy)PbI4 is endowed with a smaller bandgap (1.44eV) than the (CH3NH3)PbI3 (1.57eV) benchmark. Encouragingly, an intramolecular type II band alignment formation between inorganic Pb-I octahedron anions and bpy2+ cations favors photogenerated electron-hole pairs separation. In addition, a shortening distance between inorganic Pb-I octahedral chains in (4,4'-bpy)PbI4 single crystal (SC) can effectively promote carrier transfer. As a result, a self-powered photodetector based on (4,4'-bpy)PbI4 SC exhibits 131 folds higher on/off ratio (3807) than the counterpart of (2,2'-bpy)2Pb3I10 SC (29). The presented result provides an effective strategy for exporting novel organic cation-based low-dimensional perovskite SC for high-performance optoelectronic devices.

Insights into the structural, electronic, quantum chemical properties and molecular docking studies on novel NAMPT inhibitor molecule

This research paper presents a comprehensive study on a novel NAMPT (Nicotinamide phosphoribosyl transferase) inhibitor molecule, N- [4- [(4R)-1,4-dimethyl-6-oxidanylidene-4,5-dihydropyridazin-3-yl] phenyl]-5,7-dihydropyrrolo [3,4-b] pyridine-6-carboxamide], with the potential applications in cancer therapy. We performed quantum chemical calculations with DFT and topological investigations on the molecule to understand its electronic properties and chemical behaviour. The study covers basic molecular properties, molecular planarity and various electronic properties, including the HOMO (Highest Occupied Molecular Orbital), LUMO (Lowest Unoccupied Molecular Orbital) energy levels, the energy gap of 4.09 eV, ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, chemical softness, electrophilicity index, Mulliken atomic charges, Laplacian bond order, and ESP (Electrostatic Potential) properties. Moreover, we studied the nature of bonding and interactions within the molecule using ELF (Electron Localization Function), LOL (Localized Orbital Locator), RDG (Reduced Density Gradient), and NCI (Non-covalent Interaction). An analysis of the title molecule's molecular thermodynamic properties demonstrates its intrinsic stability under thermal and quantum effects. Molecular docking studies were also performed to reveal how the molecule interacts with its target protein, exhibiting a strong binding affinity for NAMPT target proteins (7PPF and 5WI0), which could help develop future cancer drugs. This multifaceted investigation provides a detailed understanding of the molecular structure and interactions of the molecule with NAMPT protein, potentially paving the way for its potential use as a cancer therapy.

A sulfonated polyimide containing flexible aliphatic segments with high chemical stability for vanadium redox flow battery application

To improve sulfonated polyimide (SPI) chemical stability, the SPI containing flexible aliphatic segments is successfully designed and synthesized. The highest occupied molecular orbital (HOMO) energy, lowest unoccupied molecular orbital (LUMO) energy and their energy gaps (HOMO-LUMO gap (ΔE)) can quantitatively compare the molecular reactivity, which are calculated and used to compare firstly in the SPIs for vanadium redox flow battery (VRFB) application. Furthermore, the natural bond orbital (NBO) charge of SPIs is also used to calculate and compare, respectively. Theoretical calculation shows SPI(DAD) has higher chemical stability. Obtained by experimental results that the retention time in water of SPI(DAD)-60 membrane is 23.58 h at 80 °C, which is nearly four times than conventional SPI under the same conditions. The SPI(DAD)-60 membrane at a current density of 100 mA cm−2 shows higher columbic efficiency (CE: 96.83%), and energy efficiency (EE: 79.47%) than that of N212 membrane (CE: 93.14%, EE: 74.13%). Besides, the SPI(DAD)-60 membrane has 479.1 mA h more charging capacity after 100 cycles compared to N212 membrane. The theoretical calculation of the LUMO energy, HOMO-LUMO gap may be a potential tool that is used to analyze and evaluate the chemical stability of membranes for VRFB application.

Combining large-scale investigation and quantum chemical calculation of pharmaceuticals: Spatiotemporal patterns of occurrence and structural insights into removal

This study investigated the spatiotemporal distribution of 17 pharmaceuticals in wastewater treatment plants (WWTPs) from 17 provinces across China, and explored structural insights into their removal in full-scale wastewater treatment processes by quantum chemistry. Briefly, 10 pharmaceuticals were detected in above 85 % of samples, of which ibuprofen and sulfamethoxazole dominated with concentrations up to the μg/L level. Seasonally, concentrations of psychoactive drugs (PDs) were 1.3–2.6 times higher in summer than in other seasons. Spatially, higher average concentrations were detected in northern WWTPs, and regions with similar economic levels exhibited similar contamination patterns. Pharmaceutical removal in WWTPs ranged from 41.4 % (carbamazepine) to 87.2 % (sulfamethizole), with the secondary treatment segment, especially aerobic treatment units, maintaining an important position. Molecular structural mechanisms behind these removal performances were further revealed. Firstly, we demonstrated a significant association of pharmaceutical overall removal with electrophilicity index (ωcubic) as well as the lowest unoccupied molecular orbital energy (ELUMO). Highly electrophilic pharmaceuticals may persist in WWTPs and their sensitivity to electron exchange reactions accounted for the discrepant removal. In terms of treatment segments, pharmaceuticals with reaction sites masked in molecular structure, such as ibuprofen and venlafaxine, showed a propensity for tertiary treatment suitability. Furthermore, enzymes of aerobic units exhibited excellent docking affinity to pharmaceutical molecules with an average affinity of −7.2 kcal/mol, and hydrogen-bond interactions played an important factor in promoting biodegradation. Our results emphasize the necessity of assessing pharmaceutical contamination on a larger spatiotemporal scale. Moreover, the structural insights into removal phenomena offer scientific molecular-level justification for the design and optimization of pharmaceutical treatment technologies in WWTPs.

Molecular understanding of electron donor influences in dye-sensitized solar cells of novel series-based D-A’-(π-A)2

The efficiency of the designed dye-sensitized solar cells (DSSCs) containing phenothiazine phenoxazine, and 5,10-dimethylphenazine as donors and triazine, phenyl with D-A’-(π-A)2 architecture has been examined utilizing Time-dependent (TD-DFT) and Density Functional Theory (DFT) techniques. The geometrical structures, electrical characteristics, absorption, and photovoltaic characteristics were studied using these techniques. Additionally, the computed findings show that various layouts can alter the HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) energy levels and reduce the energy gap between 1.63 and 2.30 eV. The absorption undergoes a redshift displacement. These bands are between 300 and 400 nm. This work aims at calculating the structural geometries and the electronic and optical properties of the designed dyes. In order to shed light on the bridging influence on geometric and TD-BHandH/6-31G(d) for optoelectronic properties, the density functional theory (DFT) and time-dependent TD-DFT at the B3LYP/6-31G(d) level were examined. Additionally, the complex [email protected] cluster's binding energies have been investigated.

Corrosion inhibition efficiency of quinoxalines based on electronic structure and quantum computational analysis

Based on the quantum chemical parameters obtained from density functional theory (DFT) with 6-311++ G (d, p) basis set at B3LYP level, a theoretical study of the corrosion inhibition effectiveness of 1-[4-acetyl-2-(4-chlorophenyl) quinoxalin-1(4H)-yl] acetone (A), 2-(4-(2-ethoxy-2-oxoethyl)-2-p-tolylquinoxalin-1(4H)-yl) acetate (B) and 2-(4-methylphenyl)-1,4-dihydroquinoxaline (C) were evaluated. A number of quantum chemical parameters were determined to assess the array of molecules selected, including lowest unoccupied molecular orbital energy, highest occupied molecular orbital energy, hardness, ionization potential, the electronegativity, dipole moment, the fraction of electrons transferred to the metal surface, total energy and softness. Experiments were found to be in agreement with theoretical data.

Elucidation of benzene sulfonamide derivative binding at a novel interprotomer pocket of wild type and mutants of coxsackievirus B3 viral capsid using molecular dynamics simulations and density functional theory

Coxsackievirus B3 (CVB3), a serotype of enterovirus B, causes hand, foot, and mouth disease; pericarditis; and myocarditis. A benzene sulfonamide derivative is reported to have inhibitory activity against wild-type (WT) and eight mutants of the viral capsid of CVB3. Furthermore, the crystal structure of the complex formed between WT viral capsid of CVB3 and the derivative revealed binding at a novel druggable interprotomer pocket. We investigated how the compound could be a potent inhibitor of both WT and some mutants of CVB3 by determining binding to the viral capsid and the interaction energy with the binding pocket based on molecular dynamics simulations and density functional theory. We found that hydrogen bonds, pi–pi interactions, and electrostatic interactions are the key interactions with a protomer unit of CVB3 viral capsid. The residual interaction energy determined using density functional theory revealed key binding with VP1:Arg234 and a residue in the nearby VP1 unit (VP1’:Arg219). These results explain why the compound is still a potent inhibitor against eight mutants. Moreover, the decreased inhibitory activity for some mutants could be explained by the calculated binding energy and the highest occupied molecular orbital and lowest unoccupied molecular orbital energy. The results will be helpful for the development of drugs resistant to CVB3.

Data-Driven Insight into the Reductive Stability of Ion-Solvent Complexes in Lithium Battery Electrolytes.

Lithium (Li) metal batteries (LMBs) are regarded as one of the most promising energy storage systems due to their ultrahigh theoretical energy density. However, the high reactivity of the Li anodes leads to the decomposition of the electrolytes, presenting a huge impediment to the practical application of LMBs. The routine trial-and-error methods are inefficient in designing highly stable solvent molecules for the Li metal anode. Herein, a data-driven approach is proposed to probe the origin of the reductive stability of solvents and accelerate the molecular design for advanced electrolytes. A large database of potential solvent molecules is first constructed using a graph theory-based algorithm and then comprehensively investigated by both first-principles calculations and machine learning (ML) methods. The reductive stability of 99% of the electrolytes decreases under the dominance of ion-solvent complexes, according to the analysis of the lowest unoccupied molecular orbital (LUMO). The LUMO energy level is related to the binding energy, bond length, and orbital ratio factors. An interpretable ML method based on Shapley additive explanations identifies the dipole moment and molecular radius as the most critical descriptors affecting the reductive stability of coordinated solvents. This work not only affords fruitful data-driven insight into the ion-solvent chemistry but also unveils the critical molecular descriptors in regulating the solvent's reductive stability, which accelerates the rational design of advanced electrolyte molecules for next-generation Li batteries.

Green synthesis of novel bis structure of (Carbamothioyl) oxalamide derivatives as corrosion inhibitors for copper in 3.5% NaCl; experimental and theoretical investigation

Carbamothiol oxalamide derivatives as new compounds are synthesized and named N1, N2-bis (2- ((2-hydroxyethyl) amino) ethanethiol) oxalamide (bis 1), and N1, N2- bis(2-(bis(2-hydroxyethyl) amino) ethanethiol) oxalamide (bis 2). The noteworthy highlights of this method are eco-friendly, excellent yields, economic, catalyst-free, and solvent-free. Their chemical structures are clarified and validated using elemental analysis and spectroscopic techniques such as Fourier-transform infrared spectroscopy (IR), 1H, and 13C- nuclear magnetic resonance. Then, Weight loss (WL), electrochemical impedance spectroscopic (EIS), and potentiodynamic polarization (PDP) techniques are applied to examine the inhibition impact of these new derivatives on copper in 3.5% NaCl. The density functional theory is used to apply theoretical computations. The results of the experiments indicate that these substances are effective corrosion inhibitors, and their inhibition efficiencies rise with concentration. The bis 2 compound having four OH groups, give the highest efficiency compared to bis 1. There was good agreement on the outcomes of the various procedures. Utilizing 0.01 M of bis 2 to examine the surface under the SEM reveals the existence of an adsorbed layer. All organic molecules, including nitrogen, sulfur, and oxygen, block the metal surface as shown by the electronic parameters highest occupied and lowest unoccupied molecular orbital energy, and ΔEg. The results from theoretical calculations and those from experimental measurements correspond well.

First Principle Study on Structural, Electronic, Vibrational Properties and Molecular Docking Study of Tyramine

First principle study of cyclic compound has a great interest because their products are very much useful in biological and clinical applications. In this work, Density functional theory (DFT) and Time dependent DFT calculations have been performed to study structural, electronic and vibrational properties of Tyramine (a neuromodulator) at B3LYP/3-21G level employing Gaussian 09 software. All the theoretical calculations were carried out to study the equilibrium geometries, vibrational spectra, molecular electrostatic potential (MEP), highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and UV-Vis spectra of the title compound. Also, the molecular docking analysis of Tyramine against two different proteins (Trace amine-associated receptor 1 and Dopamine D2 receptor) was carried out using AutoDock Vina. The scaled values of calculated vibrational frequencies were used for vibrational assignments on the basis of the potential energy distribution (PED). The structure activity relation has been interpreted by mapping MEP and Time dependent DFT method has been adopted to elucidate electronic properties. Graphical representation of frontier molecular orbital for both gaseous and solvent phase provides valuable insight into the nature of reactivity, stability and some of the structural and physical properties of the title molecule. Also, the calculated HOMO and LUMO energy values show that the charge transfer occurs within the molecule. Further, the title molecule shows good potentiality for binding against Trace amine-associated receptor 1 (1TQN) with binding affinity -6 kcal/mol The binding site of the Tyramine is found to be amine (NH2) group.

New Medium-Bandgap Nonfused Ring Guest Acceptor with a Higher-Lying LUMO Level Enables High-Performance Ternary Organic Solar Cells.

Adding another constituent into a binary system, known as a ternary strategy, represents a simple and effective approach to boosting the power conversion efficiency (PCE) of organic solar cells (OSCs). Herein, we have prepared a new nonfused ring small-molecule acceptor with a medium bandgap, named DFTQA-2FIC, which possesses a high-lying lowest unoccupied molecular orbital energy level and a strong intramolecular charge-transfer effect. We elaborately utilized it as a third component in a typical PM6:Y6 blend to obtain high-performance ternary OSCs. The resulting ternary blend film exhibited superior and balanced hole/electron mobility, enhanced favorable aggregation morphology, and reduced charge carrier recombination. Consequently, an optimized ternary OSC presented a distinctly increased PCE of 17.29%, accompanied by synchronous enhancements in crucial parameters, representing a 7.46% improvement over the binary OSC based on PM6:Y6 with a PCE of 16.09%. This study highlights that incorporating DFTQA-2FIC as a third component in a binary system is suitable for optimizing photovoltaic performance.