Article
Nanoscience & Nanotechnology
Li Zhang, Xinxin Li, Ye Tian, Bin Hao, Jiufang Han, Hong Chen, Bingsuo Zou, Chunhua Du
Summary: In this study, a single-crystal perovskite-based photodetector was prepared by one-step deposition of microplatelets synthesized on the electrode. The precursor solution was carefully optimized to fabricate crystals with a detection wavelength range of 418 to 600 nm. The resulting photodetectors exhibited low dark current, high responsivity and detectivity, and an ultrafast response rate. These perovskite photodetectors with a simple fabrication process and tunable detection wavelength meet the demand for low-cost and high-performance photodetectors.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Nanoscience & Nanotechnology
Li Zhang, Xinxin Li, Ye Tian, Bin Hao, Jiufang Han, Hong Chen, Bingsuo Zou, Chunhua Du
Summary: In this paper, a one-step deposition method is used to prepare single-crystal perovskite-based photodetectors with fast deposition on the electrode. By optimizing the precursor solution, microplatelets with a photoluminescence wavelength range from 418 to 600 nm are fabricated. The resulting photodetectors exhibit low dark current, high responsivity and detectivity, and ultrafast response time.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Tao Wang, Wanghua Hu, Zhefeng Lou, Zhuokai Xu, Xiaohui Yang, Tian Le, Jialu Wang, Xiao Lin
Summary: This study investigates the thermoelectric properties of Bi4O4SeX2 (X = Cl, Br) polycrystalline ceramics with different electron concentrations by adjusting the stoichiometry. Despite optimizing the electric transport, the thermal conductivity remained ultra-low and approached the Ioffe-Regel limit at high temperatures. Notably, the findings demonstrate that non-stoichiometric tuning is a promising approach for enhancing the thermoelectric performance of Bi4O4SeX2 by refining its electric transport, resulting in a figure of merit of up to 0.16 at 770 K.
Article
Engineering, Electrical & Electronic
C. Tayran, Y. Mogulkoc, M. Cakmak
Summary: Using density functional theory, the structural, electronic, mechanical, and dynamic stability properties of Janus YMN monolayers (M= I, Br and N= Cl, Br) were investigated. The cohesive energies of these monolayers were found to be -4.13 eV/atom, -3.95 eV/atom, and -4.38 eV/atom, respectively. The exfoliation energy values suggested that these monolayers can be easily separated from the bulk material. The findings of this study suggest potential applications of Janus YMN monolayers in optoelectronics.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Chemistry, Multidisciplinary
Lamya H. Al-Wahaibi, Divya Sri Grandhi, Samar S. Tawfik, Nora H. Al-Shaalan, Mohammed A. Elmorsy, Ali A. El-Emam, M. Judith Percino, Subbiah Thamotharan
Summary: The study investigated the effect of halogen substituents on the crystal packing and intra- and intermolecular interactions in four adamantane-thiourea hybrid derivatives. The halogen substituents reduced the contribution of H⋅⋅⋅H contacts towards crystal packing and formed strong dimers via N-H⋅⋅⋅S hydrogen bonds.
Review
Chemistry, Multidisciplinary
Keyi Wang, Weipu Mao, Xinran Song, Ming Chen, Wei Feng, Bo Peng, Yu Chen
Summary: Reactive oxygen, nitrogen, sulfur, carbonyl, chlorine, bromine, and iodine species (RXS) play important roles in normal physiological processes by governing cell signaling, immune balance, and tissue homeostasis. However, an imbalance in RXS production and consumption can lead to the occurrence and development of various diseases. The advancements in nanomedicine have allowed for the design of nanosystems that can regulate RXS and restore balance, thus halting the pathological processes of different diseases.
CHEMICAL SOCIETY REVIEWS
(2023)
Article
Chemistry, Physical
Alba Vargas-Caamal, Eugenia Dzib, Filiberto Ortiz-Chi, Albeiro Restrepo, Gabriel Merino
Summary: In this study, the interactions between hydrogen halide molecules and water moieties were analyzed. The stable HF and HCl aggregates do not undergo dissociation, while HBr and HI clusters do experience dissociation. The lowest energy structure of (HI)3(H2O)3 is a separated ion pair, but the structure with a bihalide anion is only slightly higher in energy. Various contact modes, including hydrogen bonds, halogen bonds, ionic and long-range contacts, were observed among the more stable structures.
Article
Chemistry, Inorganic & Nuclear
Somananda Sanyal, Catharine Esterhuysen
Summary: Quantum chemical calculations were used to study the covalent character of halogen bonding in addition complexes of trifluorohalomethanes with electron-pair-donor divalent compounds. The study found differences in the addition of XCF3 molecules and bond dissociation energies, indicating significant contributions from orbital and dispersion interactions in addition to electrostatic interactions in halogen bonding.
Article
Multidisciplinary Sciences
Dan Ye, Hong Lu, Yi He, Zhaojing Zheng, Jinghao Wu, Hao Wei
Summary: This study presents an acyl transfer-annulation reaction to convert heteroaryl ketones to N-fused heterocycles. By driven via aromatisation, the acyl group of a heteroaryl ketone can be transferred from the carbon atom to the nitrogen atom of the corresponding heterocycle. The reaction conditions are optimized and demonstrate a wide range of substrates, showing potential application in the synthesis of complex natural products and drug derivatives.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Jingyu Guo, Abudukadi Tudi, Xiaoquan Lu, Shujuan Han
Summary: Two new borate halides, Sn3B3O7X (X = Cl and Br), were synthesized by introducing Sn2+ with lone-pair and halogen into borate. The different coordination modes of Sn2+ and anion frameworks induced by halogen lead to crystallization in different space groups. Sn3B3O7Cl has a SHG response of about 0.5 times that of KDP, while Sn3B3O7Br exhibits a large birefringence (0.123@1064 nm). Theoretical calculations were performed to explain the structure-property relationships.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Chamila P. Manankandayalage, Daniel K. Unruh, Clemens Krempner
Summary: Utilizing an intramolecular frustrated Lewis pair (FLP) decorated with a strongly donating guanidino moiety allowed for the formation of a thermally stable FLP-CO adduct, which underwent CO migration at 120 degrees C to form an acyl borane. Both compounds underwent rapid CO cleavage in the presence of strong electrophiles, leading to the selective formation of a range of new 1,2- and 1,3-benzazaboroles in good yields under mild conditions.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Yasuaki Iyori, Rina Ueno, Aoi Morishige, Naoto Chatani
Summary: The Ni-catalyzed reaction involves annulation of ortho-phenoxy-substituted aromatic amides with alkynes to form 1(2H)-isoquinolinones in the presence of (LiOBu)-Bu-t as a base. The reaction proceeds even without a ligand under mild conditions at 40 degrees C. An electron-donating group on the aromatic ring facilitates the reaction, which is also applicable to various leaving groups such as carbamate, methylthio, and cyano.
Article
Materials Science, Multidisciplinary
Yu-Long Hai, Hui-Li Tian, Meng-Jing Jiang, Han-Bin Ding, Yu-Jie Feng, Guo-Hua Zhong, Chun-Lei Yang, Xiao-Jia Chen, Hai-Qing Lin
Summary: This article investigates the superconducting properties of metal-free hydrides H6SX (X = Cl and Br) from a theoretical perspective. The results show that H6SCl and H6SBr are potential superconductors with high transition temperatures.
Article
Chemistry, Inorganic & Nuclear
Nitish Kumar Sinha, Vishwesh Mishra, Natesan Thirupathi
Summary: The reactions of cycloplatinated guanidinate(1-) complexes 1-6 with AgTFA (TFA = OC(O)CF3) in different molar ratios yielded complexes containing unique PtAg skeletons, which were characterized by various spectroscopic techniques and single-crystal X-ray diffraction. The presence of multiple dative Pt-* Ag bonds and argentophilic interactions stabilized the PtAg skeletons. The behavior of 9 and 19 in solution was attributed to the restricted rotation of the TAG ligand. The photophysical properties of 9 and 11 were also investigated.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Markus Stroebele, Oliver Oeckler, Michael Thelen, Reinhold F. Fink, Arun Krishnamurthy, Scott Kroeker, Hans-Juergen Meyer
Summary: The crystal structures of niobium pnictide halides Nb4PnX11 (Pn = N, P; X = Cl, Br, I) have been reported, and their electronic and magnetic properties have been analyzed. The individual pnictide-capped butterfly cluster cores [Nb4P] in the structure are interconnected into two-dimensional layers.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Subhash Garhwal, Jatin Panda, Natalia Fridman, Amir Karton, Graham de Ruiter
Summary: Directing groups are crucial for controlling the selectivity of C-H bond activation. In this study, we show that the nature of the directing group (ketone, ester, or amide) influences the C-H activation process for iron, leading to distinct cis- and trans-isomers of the corresponding iron hydrides.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Muhammad Arba, Aprilia Surya Ningsih, La Ode Santiaji Bande, Setyanto Tri Wahyudi, Candice Bui-Linh, Chun Wu, Amir Karton
Summary: In this study, the binding differences of Pimodivir in wild-type and mutant systems of IAV PB2 were investigated using various computational methods. The N510 T mutation was found to significantly alter the conformation of Pimodivir in the PB2 active site, resulting in reduced drug-protein affinity. The study reveals how a single-point mutation modulates Pimodivir binding in IAV PB2 and provides insights for designing new analogues with improved binding affinities.
MOLECULAR SIMULATION
(2023)
Article
Chemistry, Physical
Robert J. O'Reilly, Amir Karton
Summary: The study investigates the free energy of isomers formed upon N-chlorination of DNA nucleobases using the G4(MP2) composite ab initio method. Results demonstrate that chlorine transfer from N-chlorothymine to cytosine, adenine, or guanine occurs via exergonic processes in both gas-phase and aqueous solution. The thermodynamic preference for chlorine transfer to cytidine indicates its potential deleterious effect due to the ease of nitrogen-centered radical formation.
ELECTRONIC STRUCTURE
(2023)
Article
Chemistry, Physical
Amir Karton, Ben W. Greatrex, Robert J. O'Reilly
Summary: We report that bifunctional molecules containing hydroxyl and carbonyl functional groups can undergo an effective transfer hydrogenation via an intramolecular proton-coupled hydride transfer (PCHT) mechanism. The activation energy for the PCHT reaction is strongly dependent on the length of the alkyl chain between the hydroxyl and carbonyl functional groups but relatively weakly dependent on the functional groups attached to the hydroxyl and carbonyl carbons. The hydride transfer between two carbon atoms proceeds without the need for a catalyst or hydride transfer activating agent, indicating that the intramolecular PCHT reaction provides an effective avenue for uncatalyzed, metal-free hydride transfers at ambient temperatures.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Amir Karton
Summary: We studied the relative stability of increasingly large helicenes using high-level G4(MP2) thermochemical protocol. The reaction [n]helicene + benzene → [n + 1]helicene + ethene was used to obtain the relative energies of [n]helicenes (n = 4-9). The results showed that the reaction energy converged to an asymptotic value of +22.4 kJ/mol for larger helicenes. In comparison, [n]acenes had a higher asymptotic reaction enthalpy of +56.8 kJ/mol. We also evaluated the performance of dispersion-corrected density functional theory (DFT) and semiempirical molecular orbital (SMO) methods. Most DFT methods had poor performance with root-mean-square deviations (RMSDs) above 10 kJ/mol. However, the advanced SMO methods, XTB and PM7, outperformed the DFT methods with RMSDs of 3.0 and 3.1 kJ/mol, respectively.
Article
Biochemistry & Molecular Biology
Robert J. O'Reilly, Amir Karton
Summary: This study investigates the bond dissociation enthalpies of fluoroborane-type molecules (RRB-R-1-B-2-F) and finds that the B-F bonds have high bond dissociation enthalpies that vary widely based on structural properties. The study also evaluates the performance of different density functional theory methods in calculating the B-F BDEs and identifies a few methods that can accurately reproduce the experimental results.
Article
Biochemistry & Molecular Biology
Venkatesan S. Thimmakondu, Amir Karton
Summary: This study evaluates the accuracy of CCSD(T) and DFT methods in calculating the equilibrium rotational constants for four C5H2 isomers. The results indicate that calculating these constants is challenging, even at the CCSD(T) level. Among the DFT methods considered, pure functionals perform better than hybrid functionals, with the double-hybrid DSD-PBEP86-D3BJ method showing the best overall performance.
Article
Chemistry, Multidisciplinary
Robert J. O'Reilly, Amir Karton
Summary: In this study, the gas-phase homolytic P-F and P-Cl bond dissociation energies (BDEs) of a set of thirty fluorophosphine and thirty chlorophosphine-type molecules were obtained using the high-level W2 thermochemical protocol. The study found that the P-F BDEs of fluorophosphine species had significant differences, while the P-Cl BDEs of chlorophosphine-type molecules had smaller differences. The study also analyzed the effect of substituents on the BDEs and evaluated the performance of different DFT methods.
FRONTIERS IN CHEMISTRY
(2023)
Article
Multidisciplinary Sciences
Ngamta Thamwattana, Amir Karton, Panyada Sripaturad, Kyle Stevens, Duangkamon Baowan
Summary: This paper investigates the interactions of corannulenes within carbon nanotubes and provides analytical expressions for the interaction energy based on the nanotube radius, corannulene offset, and orientation. The findings determine suitable nanotube radii for different corannulene configurations.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Chemistry, Multidisciplinary
Panyada Sripaturad, Amir Karton, Kyle Stevens, Ngamta Thamwattana, Duangkamon Baowan, Barry J. Cox
Summary: The catalytic effect of graphene on the corannulene bowl-to-bowl inversion is confirmed using a pair-wise dispersion interaction model. The interaction energy between corannulene and graphene is determined using a continuum approach and the Lennard-Jones potential. These results demonstrate that the catalytic activity of graphene can be reproduced using pair-wise dispersion interactions alone, highlighting their major role in graphene's catalytic activity.
NANOSCALE ADVANCES
(2023)
Article
Materials Science, Multidisciplinary
Amir Karton
Summary: [5.5.5.5]hexaene is a small hydrocarbon with a symmetrically bound carbon atom and a hyperbolic paraboloid shape. It is important in organic and materials chemistry, serving as a building block for structures like penta-graphene. The thermochemical and kinetic properties of [5.5.5.5]hexaene have been investigated, showing its stability and potential reactivity.
C-JOURNAL OF CARBON RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Robert J. J. O'Reilly, Amir Karton
Summary: We obtained gas-phase homolytic Al-H bond dissociation enthalpies (BDEs) at the CCSD(T)/CBS level for a set of neutral aluminium hydrides (AlHBDE dataset). The Al-H BDEs in this dataset vary greatly, with (H2B)(2)Al-H having the lowest BDE (288.1 kJ mol(-1)) and (H2N)(2)Al-H having the highest (367.3 kJ mol(-1)). Substitution with at least one -AlH2 or -BH2 substituent has the greatest effect on modifying the Al-H BDEs compared to monomeric H2Al-H (354.3 kJ mol(-1)). To facilitate quantum chemical investigations of large aluminium hydrides, we assessed the performance of 53 density functional theory (DFT) functionals and found that the performance of the DFT methods does not strictly improve along the rungs of Jacob's Ladder. The best-performing methods from each rung of Jacob's Ladder are given.
AUSTRALIAN JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Physical
Bun Chan, Amir Karton
Summary: In this study, the energy differences between singlet and triplet states of small fullerenes were investigated using density functional theory (DFT), along with the ionization energy (IE) and electron affinity (EA). The DFT methods consistently showed qualitative observations. Among the 812 fullerene isomers, approximately 80-90% had a singlet ground state, while the rest had ground-state triplets. Some of these may enhance the efficiency of singlet-fission materials for light harvesting. The triplet-singlet energy difference correlated well with the IE-EA differences, which serve as indicators for charge-transfer capabilities. Larger fullerenes were surveyed to identify candidates with superior charge-transfer properties, suggesting that optimally shaped medium-sized fullerenes are the most promising.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
