Article
Chemistry, Physical
Peter B. Karadakov, Muntadar A. . H. Al-Yassir
Summary: The aromaticity reversals between the ground and singlet states, as well as the triplet states, of naphthalene and anthracene are investigated in this study. The off-nucleus isotropic magnetic shielding distributions were calculated using CASSCF wave functions with GIAOs. The results show that the shielding distributions of aromatic and antiaromatic states in naphthalene resemble the combination of two benzene rings. In anthracene, the energy of the 1La state is lower than 1Lb, resulting in an aromatic S1 state and an antiaromatic S2 state. The lowest antiaromatic singlet state is found to be more antiaromatic than the respective T1 state in both molecules, indicating a difference in (anti)aromaticity between benzene, cyclobutadiene, cyclooctatetraene, and polycyclic aromatic hydrocarbons.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Energy & Fuels
Pengzhi Bei, Antony Rajendran, Jie Feng, Wen-Ying Li
Summary: This study analyzes the structural properties of anthracene and phenanthrene to select suitable solvents for their separation. Naphthalene-based solvents with electron-withdrawing substituents are used to recognize and separate phenanthrene molecules via electrostatic interaction. The results show that acetylnaphthalene exhibits superior separation performance, with a purity of 99.3 wt% and a yield of 70.2 wt%, while also having lower viscosity and economic cost savings. The nonbonded interaction energy is further decomposed to illustrate the separation mechanism of naphthalene-based solvents, highlighting the importance of electrostatic interaction.
Article
Chemistry, Multidisciplinary
Marija Baranac-Stojanovic, Milovan Stojanovic, Jovana Aleksic
Summary: The study investigates the aromaticity-antiaromaticity switch during the singlet-triplet transition of important monoheterocycles derived from benzene, naphthalene, and anthracene. It was found that spin delocalization leads to antiaromaticity, while spin density localization on a ring or heteroatom reduces global and local antiaromaticity. Silicon-containing compounds exhibit the lowest singlet-triplet energy gaps.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Engineering, Chemical
Katya Stoyanova, Maria Gerginova, Ivayla Dincheva, Nadejda Peneva, Zlatka Alexieva
Summary: This study provides original data on the potential of Antarctic fungal strain Aspergillus glaucus AL1 to degrade naphthalene and anthracene, identifying key intermediates and enzyme activities in the process.
Article
Multidisciplinary Sciences
Anjay Manian, Salvy P. Russo
Summary: The first and second order corrected photoluminescence quantum yields were computed and compared for different compounds. The results demonstrated the influence of Herzberg-Teller effects on the quantum yields. The second order corrected quantum yield for naphthalene overestimated the fluorescence rate, while the second order corrected quantum yields for anthracene and tetracene were lower. The experimental results further confirmed the importance of Herzberg-Teller terms in photophysical descriptions.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Multidisciplinary
Joffrey Pijeat, Leo Chaussy, Roxanne Simoes, Jacopo Isopi, Jean-Sebastien Lauret, Francesco Paolucci, Massimo Marcaccio, Stephane Campidelli
Summary: This study reports the synthesis of a series of zinc porphyrin derivatives fused with unsubstituted naphthyl, pyrenyl, and anthracenyl moieties, achieved through thermally induced dehydro-aromatization of meso-substituted porphyrins. The optical properties of the fused zinc porphyrin derivatives were characterized, and the removal of zinc from the porphyrin core to obtain pure C, H, N materials was demonstrated, marking the first step towards the synthesis of fully fused tetra-anthracenylporphyrin.
Article
Biochemical Research Methods
Mustafa Bal, Ayseguel Kose, Oezum Ozpaca, Muhammet Kose
Summary: To address homeland security and environmental concerns, this study focuses on the development of rapid and sensitive detection methods for nitroaromatic explosives. Fluorescent materials were synthesized and confirmed using various spectroscopy techniques. These materials were found to exhibit aggregation-induced emission enhancement, making them effective for the detection of nitroaromatic explosives. Fluorescence titration experiments demonstrated the detection capabilities of the synthesized fluorescent probes.
JOURNAL OF FLUORESCENCE
(2023)
Article
Chemistry, Physical
Nivedhitha Palanisamy, Subrata Banik
Summary: We propose an approximation to the VCCM method for describing the CH-stretching region of large molecule's vibrational spectrum. The molecule's vibrational modes are divided into target set and bath set. The target set includes CH stretches and modes strongly coupled with CH stretches and/or involving strong Fermi resonances. The rest of the modes belong to the bath set. The VCCM equations are constructed with the modified potential from the EHO calculations and only for the target set, and transition energies and intensities are calculated using this truncated VCCM approximation. The method is applied to calculate the IR spectra of naphthalene and anthracene, and compared with experimental IR spectra using three different criteria for selecting modes in the target set.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Li Chen, Kuizhi Chen, Rijin Yao, Renping Zeng, Yucai Lin, Rongkun Jian, Weibin Bai
Summary: By solid-state oxidative coupling polymerization, a series of fluorene-co-anthracene copolymers and fluorene-co-naphthalene copolymers were successfully synthesized. These copolymers exhibit good thermal stability and adjustable optical properties, showing potential applications in optoelectronics.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Chemistry, Organic
M. Saeed Mirzaei, Avat Arman Taherpour, Curt Wentrup
Summary: The mechanism of thermal rearrangement of azulenes has been a mystery for several decades. Through density functional theory calculations, it was found that the benzofulvene route is favored over the naphthvalene mechanism for naphthalene automerization, and a pathway involving indenylcarbene intermediates is a viable, alternate mechanism. Additionally, thermal azulene-azulene isomerization is feasible through various pathways with activation energies below that required for the azulene-naphthalene conversion.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Jinfang Zhang, Qian Xiang, Qingxia Qiu, Yuan Zhu, Chi Zhang
Summary: The study demonstrates the regulation of Fe3+ sensing properties of luminescent metalorganic frameworks (LMOFs) by changing chromophore groups of organic ligands. Three new luminescent MOFs with different chromophore-based organic ligands were successfully constructed, among which MOFs 1 and 2 exhibit good stability and luminescence performance, with MOF 1 showing better detection ability for Fe3+ compared to MOF 2.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Chemistry, Physical
Malgorzata Bogunia, Adam Liwo, Cezary Czaplewski, Joanna Makowska, Artur Gieldon, Mariusz Makowski
Summary: Hydrophobic interactions, the aggregation of nonpolar particles in a polar solvent, are crucial for complex processes like protein folding. This study used molecular dynamics simulations to investigate the hydrophobic association of adamantane and hexane under various conditions and determined the thermodynamic properties associated with their formation.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Inorganic & Nuclear
Shin Ando, Yoko Kono, Tadao Ishizuka
Summary: N-heterocyclic carbene (NHC) ligands with bicyclic frameworks fused with naphthalene or anthracene were synthesized and their silver and iridium complexes were obtained. The electron-donating ability of these NHCs was found to be similar to structurally related NHCs that were previously reported. The structures of [(NHC)AgCl] and [Ir(COD)Cl(NHC)] were analyzed, revealing structural changes depending on the bound metals. The interplanar angles between the aromatic rings and the NHC's five-membered rings were found to be a useful factor in tuning the steric properties of these NHC ligands.
JOURNAL OF ORGANOMETALLIC CHEMISTRY
(2023)
Article
Energy & Fuels
Karim Khanmohammadi Chenab, Mohammad Reza Zamani Meymian
Summary: Two novel D-pi-A framework dyes with different π-bridge structures were designed, synthesized and applied in dye-sensitized solar cells (DSSCs). The inclusion of one more aromatic ring in the π-bridge unit of dye molecules significantly changed the optical and electrochemical properties of the dyes, leading to different efficiencies in DSSCs.
Article
Biology
Hamish G. Brown, Eric Hanssen
Summary: MeasureIce is a simple and easy-to-use ice thickness measurement tool for screening and selecting acquisition areas of cryo-EM grids. It allows simulating thickness-image intensity look-up tables using scattering physics, making it adaptable to different microscopes without the need for experimental calibration. The utility of ice thickness measurement in selecting suitable grid holes is demonstrated, achieving high resolution in subsequent refinement of the atomic map.
COMMUNICATIONS BIOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Eunice Y. Paik, Long Zhang, Shaocong Hou, Haonan Zhao, Yu-Hsun Chou, Stephen R. Forrest, Hui Deng
Summary: This study presents a method to assemble high quality-factor microcavities for van der Waals materials using high reflectance top mirrors. The method can be generalized to other photonic structures and will facilitate research using van der Waals materials.
ADVANCED OPTICAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Haonan Zhao, Jongchan Kim, Kan Ding, Mina Jung, Yongxi Li, Harald Ade, Jun Yeob Lee, Stephen R. Forrest
Summary: By incorporating a sterically bulky, electron-transporting host material into a conventional single host-guest emissive layer, the phase separation of the host matrix can be suppressed, leading to improved efficiency and operational lifetime of deep-blue phosphorescent organic light-emitting diodes (PHOLEDs). This bulky host allows for homogeneous mixing of the emissive layer molecules while preventing single host aggregation and nonradiative recombination. The controlled amorphous phase morphology of the mixed-host device reduces nonradiative exciton decay and enhances external quantum efficiency by 120 +/- 6% compared to a similar single-host device. Additionally, the mixed host facilitates the conduction of both charge carriers, reducing the probability of exciton annihilation and doubling the operational lifetime of deep-blue PHOLEDs.
ADVANCED MATERIALS
(2023)
Article
Automation & Control Systems
Zhiyi Chen, Boning Qu, Baoyang Jiang, Stephen R. Forrest, Jun Ni
Summary: Tension control is critical for maintaining good product quality in roll-to-roll (R2R) production systems. This study proposes a robust linear parameter-varying model predictive control (LPV-MPC) scheme to enhance tension tracking performance in a pilot R2R system. By separately handling disturbances caused by model uncertainties and dynamics changes, the controller achieves fast transient response and offset-free tension tracking.
Article
Multidisciplinary Sciences
Yan Li, Chengyu Zou, Chen Chen, Sixuan Li, Ziyu Zhu, Qiuyue Fan, Rui Pang, Fengshi Li, Zengai Chen, Zhenghong Wang, Weifeng Yu, Junying Yuan, Peiying Li
Summary: This study demonstrates that macrophage migration inhibitory factor (MIF) promotes endothelial cell (EC) death under inflammatory conditions, thus contributing to blood-brain barrier disruption.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Nanoscience & Nanotechnology
Claire Arneson, Xinjing Huang, Stephen R. Forrest
Summary: This study demonstrates a method for achieving tunable white light through the side-by-side positioning of monochromatic blue and yellow phosphorescent OLED stripes using a high-resolution mechanical peel-off patterning method. The results show a peak luminous power efficiency of 17.1 lm W-1 and an external quantum efficiency of 11.8%, as well as the ability to adjust the color temperature and color rendering index of the light source. The peel-off technique used in this method ensures a comparable device lifetime to conventionally patterned devices.
Review
Nanoscience & Nanotechnology
Yongxi Li, Xinjing Huang, Hafiz K. M. Sheriff Jr, Stephen R. Forrest
Summary: The narrow and intense absorption spectra of organic materials offer the possibility to develop efficient organic photovoltaic devices that are different from other solar cell technologies. By selectively absorbing light in specific ranges, these materials can be used for power-generating windows that are semitransparent in the visible range but absorb strongly in the ultraviolet and infrared regions, providing a sustainable solution for clean energy generation.
NATURE REVIEWS MATERIALS
(2023)
Article
Multidisciplinary Sciences
Yongxi Li, Xinjing Huang, Austin R. Mencke, Sunil Kumar Kandappa, Tonghui Wang, Kan Ding, Zuo-Quan Jiang, Aram Amassian, Liang-Sheng Liao, Mark E. Thompson, Stephen R. Forrest Abe
Summary: In order to improve the performance and lifetime of organic photovoltaic devices, precise control over the purity, composition, and structure of organic semiconductors is necessary. Ternary-blend organic photovoltaics have shown promise in improving solar spectral coverage and reducing energy losses. However, the blending process compromises the purity of the ternary blend, leading to impurities that affect device reproducibility and long-term reliability.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Multidisciplinary Sciences
Qiuyang Li, Adam Alfrey, Jiaqi Hu, Nathanial Lydick, Eunice Paik, Bin Liu, Haiping Sun, Yang Lu, Ruoyu Wang, Stephen Forrest, Hui Deng
Summary: A method based on 1-dodecanol encapsulation and gold-tape-assisted exfoliation is developed for the synthesis of large-area and high-quality transition metal dichalcogenide (TMD) monolayers. The encapsulated monolayers show uniform exciton energy, linewidth, and quantum yield over the whole area, and can be integrated with photonic crystal cavities to enhance light-matter coupling.
NATURE COMMUNICATIONS
(2023)
Article
Nanoscience & Nanotechnology
Boning Qu, Zhiyi Chen, Lucas Lahann, Stephen R. Forrest
Summary: White organic light emitting devices (WOLEDs) have advantages as solid state lighting sources, offering high energy efficiency, superior color quality, and a flexible, thin profile. Recent advances suggest that mass production of WOLED panels is approaching. This research estimates the cost of white WOLED panel production and predicts that with incremental costs reduction and improved luminance, WOLED lighting can be more affordable and suitable for various premium lighting applications.
Article
Physics, Applied
Jihun Lim, Stephen R. Forrest
Summary: Air-bridge thermophotovoltaic (ABTPV) devices achieve nearly 99% utilization of out-of-band (OOB) photons. The thermodynamic limit for single junction ABTPVs is determined to be 55.5% at an emitter temperature of 1400 K, compared to the reported efficiency of 32%. A technology computer-aided design model predicts that reducing surface-recombination velocity improves the efficiency limit to 48.6%. Free-carrier absorption and shadowing effects have been analyzed for their impact on TPV performance.
PHYSICAL REVIEW APPLIED
(2023)
Article
Chemistry, Physical
Jihun Lim, Bosun Roy-Layinde, Bin Liu, Andrej Lenert, Stephen R. Forrest
Summary: An air-bridge thermophotovoltaic (TPV) cell is demonstrated to achieve nearly complete utilization of out-of-band (OOB) photons. By using a flat In0.53Ga0.47As TPV membrane, the cell achieves an OOB reflectance (R (OOB)) of 98.9 +/- 0.1% under 1279 K blackbody illumination. The flat TPV cell exhibits improved spectral efficiency and power conversion efficiency compared to the buckled cell.
ACS ENERGY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Bin Liu, Jason Lynch, Haonan Zhao, Ben R. Conran, Clifford McAleese, Deep Jariwala, Stephen R. Forrest
Summary: Atomically thin transition metal dichalcogenides (TMDs), a subclass of 2D layered materials, show promise as a platform for photonic and optoelectronic devices. This study demonstrates centimeter-scale monolayers of WS2 grown using metal-organic chemical vapor deposition, with polariton propagation lengths of up to 60 μm. The polaritons are formed through the coupling of excitons with Bloch surface waves (BSWs) supported by all-dielectric photonic structures. The results provide a practical approach for engineering long-range energy transport in TMD layers mediated by exciton-polaritons, enabling room temperature TMD-based polaritonic devices.
Correction
Multidisciplinary Sciences
Qiuyang Li, Adam Alfrey, Jiaqi Hu, Nathanial Lydick, Eunice Paik, Bin Liu, Haiping Sun, Yang Lu, Ruoyu Wang, Stephen Forrest, Hui Deng
NATURE COMMUNICATIONS
(2023)
Article
Nanoscience & Nanotechnology
Boning Qu, Haonan Zhao, Stephen R. Forrest
Summary: A comprehensive numerical model is developed to quantitatively analyze the charge and exciton distributions in phosphorescent white organic light-emitting diodes (WOLEDs). The model is validated by direct measurement of the exciton distribution in monochromatic phosphorescent OLEDs and accurately predicts the intensity and current-dependent spectral shifts in complex, multilayer WOLEDs.
Article
Chemistry, Multidisciplinary
Xinjing Huang, Yongxi Li, Stephen R. Forrest
Summary: Blending dipolar NFA molecules in ternary organic photovoltaics (OPVs) reduces the operational stability due to the reorganization and reorientation of these molecules, which increases the dielectric constant of the bulk heterojunction (BHJ) and decreases the electric field, leading to a larger reduction in charge collection efficiency over time.
CELL REPORTS PHYSICAL SCIENCE
(2023)