Article
Chemistry, Inorganic & Nuclear
Maxim A. Blagov, Nataliya G. Spitsyna, Nikolai S. Ovanesyan, Anatolii S. Lobach, Leokadiya V. Zorina, Sergey V. Simonov, Konstantin V. Zakharov, Alexander N. Vasiliev
Summary: A new iron(III) anionic complex based on a pyruvic acid thiosemicarbazone ligand has been synthesized and characterized. The compound exhibits a spin-crossover transition from the low-spin to the high-spin state above 250 K. It was also found that the lithium cation has an influence on the stabilization of the low-spin state.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Daniel J. Cutler, Marco Coletta, Mukesh K. Singh, Angelos B. Canaj, Laura J. McCormick, Simon J. Coles, Jurgen Schnack, Euan K. Brechin
Summary: The [Fe-8(III)] hexagonal bipyramid exhibits antiferromagnetic exchange between the two capping tetrahedral ions and the six ring octahedral ions resulting in a spin ground state of S = 10.
DALTON TRANSACTIONS
(2022)
Article
Physics, Condensed Matter
Frederik L. Durhuus, Thorbjorn Skovhus, Thomas Olsen
Summary: We propose a plane wave implementation of the magnetic force theorem for extracting exchange constants in a classical Heisenberg model of magnetic materials. The full microscopic exchange tensor is expressed in terms of the Kohn-Sham susceptibility tensor and the exchange-correlation magnetic field. This allows for arbitrary magnetic sites to be defined, independent of orbital decomposition, and ensures the relevance of the Heisenberg model description despite the itinerant nature of the magnetic state. The method is validated by calculating adiabatic spin wave spectra for Fe, Co, and Ni, showing good agreement with previous calculations.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Chemistry, Multidisciplinary
Hany M. Abd El-Lateef, Mai M. Khalaf, Amer A. Amer, Mahmoud Kandeel, Antar A. Abdelhamid, Aly Abdou
Summary: This study synthesized three new CrAz(2), MnAz(2), and FeAz(2) complexes and investigated their properties through various analyses. The azo-ligand, 4-(2-hydroxyphenylAzo)-1-naphthol(Az), binds with metal ions through its nitrogen and oxygen atoms. The metal complexes exhibit higher inhibitory activity against certain organisms compared to the free ligand.
Article
Materials Science, Multidisciplinary
Jongpil Ye, Yongsik Jin, Dongchul Lee, Seungjin Ju, Dong Hwan Kim, Dong Seob Kim, Jun Woo Choi
Summary: This study demonstrates that the solid-state dewetting of patterned Fe(100) films can result in the formation of epitaxial heterostructures of Fe3O4 and Fe. The switching behavior of the dewetted line patterns indicates parallel and antiparallel coupling of Fe3O4 and Fe magnetization when magnetic fields are applied.
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2023)
Article
Chemistry, Physical
Simona Achilli, Claire Besson, Xu He, Pablo Ordejon, Carola Meyer, Zeila Zanolli
Summary: This article presents a joint experimental and theoretical characterization of the magnetic properties of coordination clusters with an antiferromagnetic core of four magnetic ions. The study reveals that two different compounds, one with Co ions and one with Mn ions in the core, display different sensitivities to external magnetic fields due to the differences in atomic magnetic moments and strength of the intra-molecular magnetic couplings. The analysis also identifies a stronger magnetic interaction between the magnetic ions in the Mn-4 compound compared to the Co-4 compound. Additionally, the Co-4 compound shows significant spin-orbit related effects that could impact spin lifetime in future antiferromagnetic spintronic applications. It emphasizes the importance of considering these spin-orbit effects and electronic correlation effects for a reliable description of these compounds.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Selim Romero, Tunna Baruah, Rajendra R. R. Zope
Summary: Investigated the effect of a new self-interaction correction method on spin-state gaps of Fe(II) complexes, showing improved accuracy compared to previous methods and comparable to reference results.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Review
Chemistry, Multidisciplinary
Elizabeth A. Kras, Eric M. Snyder, Gregory E. Sokolow, Janet R. Morrow
Summary: Contrast agents are commonly used in MRI procedures to improve image quality. Clinically approved contrast agents are Gd(III) coordination complexes, but there is increasing interest in using biologically relevant metal ions such as Mn or Fe as replacements. This Account focuses on the aqueous coordination chemistry of high-spin Fe(III) complexes and their potential as MRI contrast agents. Different classes of Fe(III) MRI probes, including macrocyclic complexes and multinuclear complexes, are discussed. The goal is to develop Fe(III) agents that can clear as extracellular fluid agents and have similar profiles to Gd agents.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Yulia P. Tupolova, Sergey I. Levchenkov, Leonid D. Popov, Vladimir E. Lebedev, Vadim V. Minin, Nikolay N. Efimov, Vladimir A. Lazarenko, Yan V. Zubavichus, Alexander A. Zubenko, Igor N. Shcherbakov
Summary: Copper(ii) coordination compounds with different forms of magnetic exchange interactions were synthesized and structurally analyzed. The compound (I) exhibited ferromagnetic exchange interactions, while compound (II) showed antiferromagnetic exchange interactions. In both crystalline structures, intermolecular hydrogen bonding resulted in weak magnetic exchange interactions of both the ferro- and antiferromagnetic types.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Saki Ito, Rina Takano, Shin-ichi Hatanaka, Takayuki Ishida
Summary: Complex formation between 5-tert-butyl-1,3-phenylene bis(tert-butyl nitroxide) and rare-earth metal ions resulted in a linear chain, with each nitroxide O atom directly bonded to the RE ion. The hysteresis loop recorded below 2.8 K exhibited single-chain magnet behavior for the RE = Tb derivative.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Applied
Nadia A. A. Elkanzi, Ali M. Ali, Mha Albqmi, Aly Abdou
Summary: Two new Fe(III) and Cr(III) complexes were synthesized and characterized. The structures were confirmed using various analytical techniques and theoretical calculations. The complexes exhibited significant antimicrobial and anti-inflammatory activities, inhibiting the growth of pathogenic microbes.
APPLIED ORGANOMETALLIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Jett T. Janetzki, Maxim G. Chegerev, Gemma K. Gransbury, Robert W. Gable, Jack K. Clegg, Roger J. Mulder, Guy N. L. Jameson, Alyona A. Starikova, Colette Boskovic
Summary: Spin crossover complexes with the ability to switch between low spin and high spin states have potential applications in sensing, displays, and molecular electronics. This study focuses on dinuclear spin crossover complexes and investigates the influence of bridging ligands on the spin crossover behavior. The synthesis and characterization of three complexes are reported, and both solid-state and solution measurements are performed to gain insights into the interconversion between different spin states.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Zdenek Smekal, Petr Novak, Matthias Zeller, Peter Antal, Erik Cizmar, Radovan Herchel
Summary: Two new iron(III) complexes were synthesized and characterized, and the single-crystal X-ray analysis suggested that a hydrogen bonding interaction between the TrBA cation and the [Fe(azp)(2)](-) anion may induce distortion of the coordination polyhedron resulting in a high-spin complex. Magnetic investigation showed a high-spin state in a wide temperature range for both complexes, and theoretical calculations at the DFT level supported the experimental results.
Article
Chemistry, Physical
Ahmed M. Abu-Dief, Nashwa M. El-Metwaly, Seraj Omar Alzahrani, Fatmah Alkhatib, Matokah M. Abualnaja, Tarek El-Dabea, Mahmoud Abd El Aleem Ali Ali El-Remaily
Summary: New pharmacologically active complexes were prepared by coordinating Pd (II), Fe (III), and Cu (II) ions with a novel ligand MPTP. The complexes were characterized through various techniques, demonstrating high stability and bioactivity, suggesting their potential as promising bioactive agents.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
Sadhana Singh, Avinash G. Khanderao, Mukul Gupta, Ilya Sergeev, H. C. Wille, Kai Schlage, Marcus Herlitschke, Dileep Kumar
Summary: The origin of exchange bias (EB) in orthogonal magnetic anisotropic systems is studied by investigating the magnetization reversal of a soft ferromagnetic Fe layer coupled to a [Co/Pt](ML) multilayer with perpendicular magnetic anisotropy (PMA). The study reveals that the exchange coupling at the [Co/Pt](ML) and Fe interface leads to a considerable shift in the Fe layer hysteresis loop and an unusual increase in coercivity, similar to EB phenomena. The analysis using magneto-optical Kerr effect (MOKE) and isotope selective grazing incident nuclear resonance scattering (GINRS) technique further reveals a unidirectional pinning of the Fe layer due to the net in-plane magnetic spin at the interface caused by magnetic field annealing.
Article
Chemistry, Physical
Prakash Mishra, Yoh Yamamoto, J. Karl Johnson, Koblar A. Jackson, Rajendra R. Zope, Tunna Baruah
Summary: This study investigates the impact of self-interaction errors on the barrier heights of chemical reactions. The Perdew-Zunger self-interaction-correction (PZSIC) and two variations of the locally scaled self-interaction correction (LSIC) are used to analyze the BH76 benchmark dataset. The results demonstrate that both PZSIC and LSIC methods improve the accuracy of barrier heights compared to the local density approximation (LDA). The LSIC method using the iso-orbital indicator z as a scaling factor shows more consistent improvement.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Kushantha P. K. Withanage, Koblar A. Jackson, Mark R. Pederson
Summary: This paper introduces the use of complex Fermi orbital descriptors in the Fermi-Lowdin self-interaction-corrected density functional theory, which leads to lower total energies compared to calculations with real orbitals. The results are qualitatively similar to earlier calculations using complex orbitals.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Kushantha P. K. Withanage, Kamal Sharkas, J. Karl Johnson, John P. Perdew, Juan E. Peralta, Koblar A. Jackson
Summary: This study reveals that density functional theory-based descriptions may lead to overestimation of adsorption energies, but the errors can be significantly reduced by introducing self-interaction corrections.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Prakash Mishra, Yoh Yamamoto, Po-Hao Chang, Duyen B. Nguyen, Juan E. Peralta, Tunna Baruah, Rajendra R. Zope
Summary: This study examines the impact of reducing self-interaction correction on the evaluation of magnetic exchange coupling constants. The results show that the local scaling method performs better than other methods for complex organic systems and chlorocuprates, indicating the importance of self-interaction correction in accurately predicting magnetic exchange couplings.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Inorganic & Nuclear
Ashlyn R. Hale, Megan E. Lott, Juan E. Peralta, Dolos Foguet-Albiol, Khalil A. Abboud, George Christou
Summary: This article reports on the synthesis, structure, and magnetic properties of three related iron(III)-oxo clusters. The study reveals that all the complexes exhibit dominant antiferromagnetic coupling, and the ground-state spins of the molecules were determined through calculations and a magnetostructural correlation.
INORGANIC CHEMISTRY
(2022)
Article
Physics, Condensed Matter
V Petkov, J. E. Peralta, B. Aoun, Y. Ren
Summary: In this study, the complex charge density wave (CDW) phases of layered 1T-TaS2 were explored using x-ray pair distribution function (PDF) analysis and computer modeling. The structure models obtained capture the atomic-level features and can be used for electronic structure calculations. The results confirm the presence of star-of-David (SD) like clusters of Ta atoms in the high-temperature incommensurate (IC) CDW phase and show that the low-temperature commensurate (C) CDW phase expands upon cooling, reducing lattice strain. Furthermore, the C-CDW phase maintains the stacking sequence of Ta-S layers observed in the room temperature, nearly commensurate (NC) CDW phase. The DFT calculations based on the PDF refined model indicate that bulk C-CDW 1T-TaS2 retains the insulating state of individual layers of SD clusters, supporting the Mott physics description of the metal-to-insulator (NC-CDW to C-CDW) phase transition in 1T-TaS2. This work emphasizes the importance of precise crystal structure models in determining the electronic phases of complex materials.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Isaiah A. Moses, Veronica Barone, Juan E. Peralta
Summary: This work focuses on using crystalline materials databases and machine learning models to explore the chemical space of materials for energy storage applications. By screening inorganic materials from existing databases, the researchers built a new database of electrode materials and developed an efficient protocol for data mining and screening. The expanded battery dataset was then used to build deep neural network models that accurately predict average voltages and percentage volume changes upon charging and discharging.
JOURNAL OF POWER SOURCES
(2022)
Article
Chemistry, Inorganic & Nuclear
Ashlyn R. Hale, Lucas E. Aebersold, Juan E. Peralta, Dolos Foguet-Albiol, Khalil A. Abboud, George Christou
Summary: The synthesis, structure, and magnetic properties of [Fe7O3((O2CBu)-Bu-t)(9)(mda)(3)(H2O)(3)] (1) are reported. The ground state spin and exchange parameters of the compound were determined using experimental and theoretical methods, and the frustration effects of spin were explained.
Article
Chemistry, Physical
Shiqi Ruan, Koblar A. Jackson, Adrienn Ruzsinszky
Summary: Complexes with transition metal atoms in a 3d(4)-3d(7) electron configuration typically have two low-lying states, high-spin (HS) and low-spin (LS). The accuracy of electronic structure approximations for the spin-crossover energies of iron complexes with different ligands is analyzed in this study. It is found that evaluating non-empirical exchange-correlation energy functionals on self-interaction corrected densities improves the accuracy of the adiabatic energy differences between HS and LS states.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Juan I. Melo, Mark R. Pederson, Juan E. Peralta
Summary: The FLOSIC method effectively removes the self-interaction error in the Perdew-Zunger framework by using localized Fermi-Lo''wdin orbitals. A detailed workflow for the implementation of the FLOSIC method in DFT calculations is provided, which takes advantage of the unitary invariant nature of the method. The algorithm's convergence characteristics are analyzed and applications for calculating NMR shielding constants and real-time time-dependent DFT simulations are presented.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Mark R. Pederson, Alexander I. Johnson, Kushantha P. K. Withanage, Sherab Dolma, Gustavo Bravo Flores, Zahra Hooshmand, Kusal Khandal, Peter O. Lasode, Tunna Baruah, Koblar A. Jackson
Summary: A new algorithm based on a rigorous theorem and quantum data allows for the automated construction of initial Fermi-Lowdin-Orbital (FLO) starting points for all elements in the Periodic Table. This method provides a means for creating a scalable FLO library for use in molecular and solid-state calculations, with potential applications to excited states. The article presents applications to heavy and super-heavy atoms using solutions obtained from element 118, Oganesson.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Priyanka B. Shukla, Prakash Mishra, Tunna Baruah, Rajendra R. Zope, Koblar A. Jackson, J. Karl Johnson
Summary: Density functional theory (DFT) has self-interaction errors (SIEs) that result in the underestimation of reaction barrier heights. The Perdew-Zunger self-interaction correction (PZSIC) and locally scaled self-interaction correction (LSIC) improve the prediction of barrier heights, with LSIC being more accurate on average. The hypothesis is that the contribution of the self-interaction correction (SIC) to the reaction barrier mainly comes from a limited number of orbitals directly involved in bond-breaking and bond-making in the transition state.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Annabelle Oz, Abraham Nitzan, Oded Hod, Juan E. Peralta
Summary: This study introduces a first-principles approach to describe electron dynamics in open quantum systems. By using time-dependent density functional theory on finite model systems and imposing open boundary conditions via the driven Liouville-von Neumann methodology, the analysis of non-equilibrium dynamics is achieved.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Juan I. Melo, Mark R. Pederson, Juan E. Peralta
Summary: The study presents a detailed workflow for the implementation of the FLOSIC method in DFT calculations to remove self-interaction error. The method utilizes the unitary invariant nature to perform self-consistent energy minimization, similar to standard Kohn-Sham with the PZ self-interaction correction. The algorithm includes iterations for density matrix and fermi-lowdin descriptors and provides expressions for effective Kohn-Sham matrix and FOD gradients suitable for electronic structure codes. Convergence characteristics are analyzed, and applications for NMR shielding constants and real-time time-dependent DFT simulations are presented.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Inorganic & Nuclear
Masoume Malmir, Majid M. Heravi, Zahra Yekke-Ghasemi, Masoud Mirzaei
Summary: In this study, a tri-component composite consisting of Fe3O4 nanoparticles, Keggin-type polyoxometalate, and graphene oxide was prepared and investigated as a catalyst for the oxidation of sulfides to sulfoxides. The catalyst showed excellent stability, high yields, and recyclability, making it a promising choice for organic-inorganic hybrid catalytic reactions conducted under mild conditions.
Article
Chemistry, Inorganic & Nuclear
Samuel D. Juarez-Escamilla, Sriloy Dey, Bruno Donnadieu, T. Keith Hollis
Summary: In this study, a bidentate Mo complex was synthesized using metalation and transmetalation methodology. The synthesis was optimized to achieve a high yield. The crystal structure of the bidentate complex was determined. Additionally, alternative forms of ligands were discovered in the reaction.
Article
Chemistry, Inorganic & Nuclear
Mohamed H. Abdel-Rhman, Ghada Samir, Mostafa A. Hussien, Nasser M. Hosny
Summary: This study investigated the dissolution performance of hydrazine carbonate solution on zirconium dibutyl phosphate (Zr-DBP), and found that hydrazine carbonate solution could promote the dissolution of Zr-DBP. The effects of dissolution temperature and hydrogen peroxide concentration on the dissolution efficiency were also explored, and the corrosion effect on stainless steel by hydrazine carbonate solution was studied.
Article
Chemistry, Inorganic & Nuclear
Qiaofang Fu, Fangyu Tan, Wu Ying
Summary: This study successfully prepared vermiculite/g-C3N4/TiO2 composites and found that under specific conditions, the composites exhibited excellent degradation effects, with a high degradation rate for methylene blue. Additionally, the composites were able to enhance surface area, reduce carrier loading rate, improve light energy utilization, and enhance durability.
Article
Chemistry, Inorganic & Nuclear
Annabelle G. W. Hodson, Robert T. Mason
Summary: Functionalised polystyrene resins have been found to be efficient catalysts in the synthesis of specific complexes, with the conversion rate controlled by the polymer structure. The addition of amines or amino acids can further yield substituted 13-butadienyl complexes, which have been analyzed by NMR.
Article
Chemistry, Inorganic & Nuclear
C. Kavitha, S. Anbarasan, P. Subramaniam
Summary: The sulfoxidation of PMAAs by the oxo(salen)chromium(V) complex in aqueous acetonitrile medium was studied. The rate of the reaction is influenced by the polarity of the medium and the substituents on PMAA, with electron donating substituents accelerating the reaction and electron withdrawing substituents retarding the reaction.
Article
Chemistry, Inorganic & Nuclear
Qiang-Qiang Liu, Mithun Kumar Ghosh, Shu-Lan Cai, Xiao-Hong Liu, Lu Lu, Mohd. Muddassir, Tanmay Kumar Ghorai, Jun Wang
Summary: Three newly developed coordination polymers (CPs) with semiconducting properties were synthesized using hydrothermal methods. These CPs exhibit superior photocatalytic activity and can degrade organic pollutants effectively.
Article
Chemistry, Inorganic & Nuclear
Mehrnaz Aliahmadi, Ali Nemati Kharat, Jan Janczak
Summary: This study proposes a method for synthesizing allyl alcohol using cost-effective and renewable bio-resource glycerol. By utilizing catalysts, alcohol as a solvent, and a reducing agent, allyl alcohol with an efficiency of 100% was obtained. The structures of the newly synthesized complexes were determined using X-ray single crystallography.
Article
Chemistry, Inorganic & Nuclear
Ji-Yan Gao, Nan Zhang, Dong-Sheng Huang, Xiang-Rong Liu, Zai-Wen Yang, Shun-Sheng Zhao
Summary: Two new transition metal complexes I and II were synthesized and characterized. The complexes exhibited strong thermal stabilities and showed effective binding to CT-DNA and BSA. Complex II exhibited stronger inhibition activity against P. aeruginosa than gentamicin sulfate. These complexes have potential applications in drug research.
Article
Chemistry, Inorganic & Nuclear
Rishabh Ujjval, Hilal Ahmad Khan, Chinnappan Sivasankar, Natesan Thirupathi
Summary: In this study, a rigid 2-aminobenzimidazole type guanidine and its platinum complexes were synthesized through a series of reactions and characterized by various physical and chemical methods. The reaction mechanism was also explained through DFT calculations.
Article
Chemistry, Inorganic & Nuclear
Marcelo Carpes Nunes, Thais Zaboenco, Vinicius Kemper Melara, Gabriel Barros Baptistella, Andre Luiz Barboza Formiga, Andersson Barison, Fabio Souza Nunes
Summary: A new luminescent molecular thermometer has been developed, which uses the spin-crossover equilibrium of a nickelcyclen derivative to measure temperature. The sensor shows high sensitivity and accuracy.
Article
Chemistry, Inorganic & Nuclear
Yuyu Shan, Zhenqin Zhao, Xia Zhang, Zhan Wu, Xiu-Ling Li
Summary: In this study, a new bridging ligand was synthesized through refluxing, and two mononuclear Cu(I) complexes and two trinuclear Cu(I)-Eu(III) complexes were obtained through self-assembly. The Cu(I) antenna chromophores successfully transferred energy to the Eu(III) centers, achieving sensitized Eu(III) luminescence.
Article
Chemistry, Inorganic & Nuclear
Gabriela Sanchez-Lecuona, Mayra C. Vazquez-Nunez, Bruno Donnadieu, Miguel A. Munoz-Hernandez, Virginia Montiel-Palma
Summary: The reaction of RuHCl(PPh3)3 with GaMe3 has been studied and the obtained complexes were analyzed in detail. The results indicate the formation of a Ru-Ga bond, suggesting the generation of an in situ formed ambiphilic phosphinogallyl ligand. This is of significance for understanding the interaction between metal-halogen bonds and metal-small molecule bonds.
Article
Chemistry, Inorganic & Nuclear
Sevil Sener, Nursel Acar, Fatih Dumludag
Summary: The synthesis, characterization, spectroscopic and bonding features of a new Co (II) phthalocyanine compound containing two thiocarbohydrazone groups were explained. The compound showed semiconductor properties and potential as a temperature sensor.
Article
Chemistry, Inorganic & Nuclear
Ledja B. O. Davi, Aryanna S. P. N. Costa, Mariana S. Silva, Adriana S. Ribeiro, Cintya D. A. E. S. Barbosa, Julio C. S. Da Silva, Dimas J. P. Lima, Daniela S. Anunciacao
Summary: In this study, a dansyl derivative sensor called o-PDDS was prepared and used for the detection of Al3+ ions in water. The o-PDDS sensor exhibited high sensitivity and linear response towards Al3+ ions. Experimental and computational studies confirmed a 1:1 stoichiometry ratio between o-PDDS and Al3+ ions. Real sample analysis demonstrated the selectivity and detection performance of the sensor, indicating its potential for field use.
