Article
Chemistry, Inorganic & Nuclear
Sophie A. Fitzgerald, Haleema Y. Otaif, Christopher E. Elgar, Natalia Sawicka, Peter N. Horton, Simon J. Coles, Joseph M. Beames, Simon J. A. Pope
Summary: A series of ligands have been synthesized based upon a polysubstituted 2-phenylquinoxaline core structure, with different combinations of fluorine and methyl substituents. These ligands were investigated as cyclometalating agents for Ir(III) and displayed tunable luminescence properties with MLCT contributions to the lowest energy absorption.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Kahnu Charan Pradhan, Madhusmita Jadab, Sahadev Barik, Narmada Behera, Bamaprasad Bag, Satyanarayan Pal
Summary: A series of Ir(III) complexes were designed and synthesised, and their structures and properties were extensively studied. The crystal structure analysis of one complex confirmed the expected bidentate chelation of a cyclometallating ligand. This research provides insights into the properties and behavior of coordination compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Review
Chemistry, Multidisciplinary
Byung Hak Jhun, Dayoon Song, Soo Young Park, Youngmin You
Summary: Cyclometalated Ir(III) complexes exhibit strong phosphorescence emission with a lifetime of submicroseconds to several microseconds at room temperature, making them promising for bioimaging applications. This review examines the recent progress in the development of phosphorescent biolabels and sensors based on Ir(III) complexes, and discusses their synthetic methods and photophysical processes.
TOPICS IN CURRENT CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Ho-Yeol Park, Shahid Ameen, Raja Kumaresan, Jieun Lee, Jeonghyeon Park, Donghyun Song, Jaemin Lee, Yuchan Heo, BongSoo Kim, Sung-Ho Jin
Summary: Two new green heteroleptic Ir(III) complexes, Ir(CF3BNO)(2)-pop and Ir(BNO)(2)-pop, are reported for solution-processed phosphorescent organic light-emitting diodes (PHOLEDs). The Ir(III) complexes exhibit high external quantum efficiency (EQE) and intense green emission when using PEDOT:PSS as a hole injection layer (HIL). Improved device operational lifetimes are achieved by incorporating the crosslinkable HIL material CPCzDPAX-1, with 14-fold and 6-fold enhancements compared to devices using PEDOT:PSS HIL.
ADVANCED OPTICAL MATERIALS
(2023)
Review
Chemistry, Multidisciplinary
Sungwon Yoon, Thomas S. Teets
Summary: This article discusses advances in the design of molecular phosphors that phosphoresce in the red to near-infrared regions, focusing on cyclometalated iridium complexes. The introduction of electron-rich, nitrogen-containing ancillary ligands has allowed for record-breaking phosphorescence quantum yields. The study covers insights gained on the relationships between molecular structure, frontier orbital energies, and excited-state dynamics across three distinct regions of the spectrum.
CHEMICAL COMMUNICATIONS
(2021)
Article
Engineering, Environmental
Min Woo Ha, Chul Woong Joo, Jiyong Park, JunHo Hwa, Hyein Jeong, Jonghee Lee, Yun-Hi Kim
Summary: The novel phosphorescent emitters FIr4mpic and FIr4tpic were synthesized to enhance the chromaticity and emission efficiency of the main blue phosphor FIrpic. These new emitters showed higher luminance and deeper blue light emission, with FIr4mpic achieving a maximum EQE of 18.77% and a maximum CE of 36.17 cd/A. Additionally, electronic properties were investigated using DFT calculations to explain the improved quantum yield of FIr4mpic compared to other emitters.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Inorganic & Nuclear
Marina A. Kiseleva, Andrei V. Churakov, Ilya V. Taydakov, Mikhail T. Metlin, Sergey A. Kozyukhin, Stanislav I. Bezzubov
Summary: A joint study of rhodium(III) and iridium(III) complexes with different ligands reveals the relationship between their solid-state emission efficiency and crystal packing. Different types of interactions are responsible for the aggregation-induced emission (AIE) depending on the metal ion. For iridium(III) complexes, pyridyl-pyridyl contacts are essential for AIE, while in a rhodium(III) complex, phenyl-pyridyl interactions enhance solid-state phosphorescence.
DALTON TRANSACTIONS
(2023)
Article
Spectroscopy
Sandra Koziel, Daria Wojtala, Magdalena Szmitka, Pawel Kedzierski, Dariusz Bienko, Urszula K. Komarnicka
Summary: This article investigates the characteristics of a group of cytotoxic iridium and ruthenium complexes in their interactions with DNA and serum proteins. The complexes exhibit abilities such as slow hydrolysis, oxidation of NADH, and induction of cytotoxicity. Fluorescence spectroscopy, gel electrophoresis, and molecular docking studies reveal that the complexes primarily interact with DNA through intercalation and minor groove binding, and form tight and reversible bindings with serum proteins. Specifically, ruthenium complexes demonstrate better simulation of binding to specific biomolecules than iridium complexes.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Chemistry, Inorganic & Nuclear
Jeannine Yang, Valerio Giuso, Min-Chih Hou, Edwyn Remadna, Jeremy Forte, Hai-Ching Su, Christophe Gourlaouen, Matteo Mauro, Benoit Bertrand
Summary: A series of ten cationic complexes with the formula [(C^C)Au-(P and P)]X have been synthesized and characterized. These complexes exhibit a switch-on of emission properties when transitioning from a fluid solution to a solid state, with long-lived emission in the green-yellow region. The use of gold(III) complexes as electroactive materials for light-emitting electrochemical cell (LEC) devices has been demonstrated, showing promising potential for these novel emitters.
INORGANIC CHEMISTRY
(2023)
Article
Engineering, Electrical & Electronic
Bo-Sun Yun, So-Yoen Kim, Jin-Hyoung Kim, Sunghan Choi, Sanghun Lee, Ho-Jin Son, Sang Ook Kang
Summary: Efficient tris-bidentate Ir(III) phosphorescent dopants were prepared using modified 1,2,4-triazolo[4,3-f]phenanthridine (tzp) ligands with aryl substituents. The prepared Ir(III) complexes exhibited highly efficient emissions in the solid state and showed varying excited-state properties based on the planarity and pi-conjugation of the ligands. One specific complex with abnormal ligand ligation displayed the most efficient emission properties in both solution and solid media. Devices fabricated with this complex as the emitter showed superior electroluminescence efficiencies and color coordinates.
ACS APPLIED ELECTRONIC MATERIALS
(2022)
Article
Chemistry, Applied
Huiying Li, Dongming Jia, Chaofan Yao, Yulin Jing, Bochen Li, Xiaolong Yang, Yuanhui Sun, Bochao Su, Guijiang Zhou, Bo Jiao
Summary: Two red-emitting complexes containing C boolean AND N ligands with a carbazole functional group were successfully synthesized. Their aggregation-induced phosphorescent emission (AIPE) ability was investigated in a mixture of THF and water, revealing higher phosphorescent quantum yields in doped films compared to dilute solutions. The AIPE was induced by the blocked stretching motion of aromatic segments in the C boolean AND N ligands and the restrained deformation of their coordinating skeletons. The complexes exhibited high electroluminescent efficiencies in solution-processed red-emitting organic light-emitting diodes (OLEDs) and solution-processed white OLEDs.
Article
Chemistry, Applied
Hao-Yuan Chi, Ye Ji, Yun-Kai Zhang, Xue-Ming Zhao, Shao-Jun Qu, Fang-Da Jiang, Chang-Hai Lu, Bo Xiao, Ming-Xing Song, Dong-Fei Li
Summary: By designing and studying six blue-green phosphorescent Ir (III) complexes with low-efficiency roll-off properties, this research analyzes their properties, such as electronic structure, frontier molecular orbital properties, spectral properties, and their effect on OLED display. The results show that these complexes have the advantage of low-efficiency roll-off, which contributes to the development of the OLED industry.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Hao-Yuan Chi, Guo-Qing Xi, Xue-Ming Zhao, Shao-Jun Qu, Xiang Liu, Ye Ji, Ming-Xing Song, Yong-Ling Zhang, Zheng-Kun Qin, Hong-Jie Zhang
Summary: In this study, six phosphorescent heteroleptic cyclometalated Ir (III) complexes were theoretically designed to explore their potential as OLED materials. The electronic structure, spectral properties, ionisation potentials, electron affinities, and application prospects of these complexes were discussed. The energy transfer mechanism of the complexes with acac and tpip substituents was analyzed, as well as the underlying mechanism for the low-efficiency roll-off of these materials.
Article
Chemistry, Organic
Hao-Yuan Chi, Guo-Qing Xi, Xiang Liu, Hai-Han Zhang, Ye Ji, Xu-Hui Liu, Ming-Xing Song, Yong-Ling Zhang, Zheng-Kun Qin, Hong-Jie Zhang
Summary: In this study, eight phosphorescent heteroleptic cyclometalated Ir (III) complexes were analyzed and their potential applications in the field of optoelectronics were discussed.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Ye Ji, Xi-Lian Guo, Jia-Yu Yang, Hai-Han Zhang, Xu-Hui Liu, Ming-Xing Song, Zheng-Kun Qin, Jia Wang, Fu-Quan Bai
Summary: In this article, six novel heterocyclic Ir(III) complexes were designed and calculated using DFT and TD-DFT. The bands of the lowest-lying absorptions and lowest energy emissions, as well as the spectral properties, frontier molecular orbitals, and spin-orbital coupling values, were studied. These complexes exhibit low efficiency roll-off properties, which is significant for the development of OLEDs.
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)