Article
Chemistry, Multidisciplinary
Jorge Echeverria, Juan D. Velasquez, Santiago Alvarez
CRYSTAL GROWTH & DESIGN
(2020)
Article
Chemistry, Multidisciplinary
Marina Perez-Jimenez, Natalia Curado, Celia Maya, Jesus Campos, Eliseo Ruiz, Santiago Alvarez, Ernesto Carmona
Summary: This study focuses on complex [Mo-2(H)(2)(mu-Ad(Dipp2))(2)] (1) and its adducts with tetrahydrofuran and pyridine. Computational studies provide insights into the coordination and electronic characteristics of the central trans-Mo2H2 unit, as well as the reactivity of the Mo-H bonds in these complexes. Reactions investigated include oxidation of the adducts by silver triflimidate to form a monohydride complex with a bridging triflimidate ligand.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Inorganic & Nuclear
Juan Diego Velasquez, Jorge Echeverria, Santiago Alvarez
Summary: This study reveals the bonding mechanism in Li2X2 rings, introduces simple electron counting rules, and illustrates the borderline between the covalent and ionic bonding models.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Santiago Alvarez
Summary: The structural analyses of actinide compounds revealed trends in stereochemical preferences, distortion paths, geometrical constraints, and interactions on purportedly vacant coordination sites. The study suggests that actinide chemistry has a higher relative abundance of coordination numbers compared to lanthanides. The detailed shape measures study of coordination polyhedra with coordination numbers between 1 and 6 is based on over 1,800 solid state and gas phase structural data sets.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
Article
Biochemical Research Methods
Toni A. Pringle, Corey D. Chan, Saimir Luli, Helen J. Blair, Kenneth S. Rankin, James C. Knight
Summary: Bone sarcomas are devastating primary bone cancers that primarily affect children, young adults, and the elderly. In this study, a promising dual-modal sarcoma imaging agent that can be used for pre-operative surgical planning and intraoperative surgical guidance was developed.
BIOCONJUGATE CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Diego M. Gil, Jorge Echeverria, Santiago Alvarez
Summary: This article investigates the degree of interpenetration of van der Waals crusts to better quantify nonbonding contact distances between atoms. The study focuses on the structural trends of intermolecular contacts between tetramethylammonium cation (TMA) and halogen atoms. Computational analysis of model X⋅⋅⋅TMA ion pairs (X = F, Cl, Br, I, Au) reveals two energy minima, with anions interacting simultaneously with three hydrogen atoms. The results demonstrate significant variation in charge distribution around different atoms and its dependence on the distance to the central N atom.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Marina Perez-Jimenez, Jesus Campos, Jesus Jover, Santiago Alvarez, Ernesto Carmona
Summary: In this study, the coordination of E-C bonds (E = Zn, Mg, Al) to the Mo atoms of dimolybdenum complexes and the formation of dimolybdenum compounds through reactions with zincocenes were explored. The bonding mechanism of the reported H-Mo strictly equivalent to Mo-E-R rings was revealed through DFT calculations and NBO analysis.
Article
Chemistry, Multidisciplinary
Alberto Perez-Bitrian, Santiago Alvarez, Miguel Baya, Jorge Echeverria, Antonio Martin, Jesus Orduna, Babil Menjon
Summary: This study discovered chemical species with Au-N and Au-O units and trapped them within a suitable organometallic frame. These compounds were experimentally detected and showed the characteristics of high-energy ions, making them of significant research value.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Inorganic & Nuclear
Juan D. D. Velasquez, Jorge Echeverria, Santiago Alvarez
Summary: The geometry, strength, and physical nature of bonding in halonium cationic compounds have been comprehensively studied through a combined structural and computational analysis. The investigation focused on [D......X......D]+ halonium compounds, where D is a Lewis base and X is Cl, Br, or I. Various factors, including different halogen atoms (X) and nitrogen-donor groups (D) attached to an iodonium cation, were analyzed to understand their influence on the symmetry, strength, and nature of the interaction. The interaction arises from an interplay between electrostatic and orbital contributions, with potential applications in halofunctionalization and supramolecular chemistry.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Jorge Echeverria, Santiago Alvarez
Summary: This paper discusses the definition of the van der Waals crust and its application in various bonding situations. The penetration index is introduced as a parameter that allows the comparison of bonding between pairs of atoms independently of the atom sizes.
Article
Chemistry, Multidisciplinary
Katie Gristwood, Saimir Luli, Kenneth S. Rankin, James C. Knight
Summary: This study evaluated the fluorescence properties of three meso-substituted BODIPY analogues in combination with zirconium-89 and demonstrated the potential of BODIPY in SCIFI applications.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Toni A. Pringle, Oliver Coleman, Akane Kawamura, James C. Knight
Summary: This study evaluated the cellular internalization properties of Herceptin-TAT conjugates with different degrees of TAT labeling. The conjugates showed enhanced cell membrane translocation and increased cellular internalization in high HER2 cells. This research provides a potential strategy for improving the efficacy of antibodies.
Article
Chemistry, Inorganic & Nuclear
Philip Charles, Mallory E. Gaspard, Santiago Alvarez, Micah S. Ziegler, Amgalanbaatar Baldansuren, William H. Armstrong, K. Lakshmi, Peter J. Bonitatibus
Summary: This article reports the synthesis and structure of the most highly distorted four-coordinate d(3) ion known to date, which also serves as the second known example of a bis(biphenolato) transition metal complex. The application of density functional theory is demonstrated for calculating the magnetic parameters derived from the experimental and simulated EPR spectra.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Santiago Alvarez
Summary: This study presents a systematic structural perspective of six-atom groups in molecules through continuous shape measures (CShM) analysis. Real-world structures often deviate from ideal geometries, leading chemists to describe them using adjectives and adverbs to cope with non-ideality.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Multidisciplinary
Santiago Alvarez
Article
Chemistry, Inorganic & Nuclear
Vaibhav Bedi, Dipendu Mandal, Zahid Hussain, Shi-Ming Chen, Yile Wu, Zheng-Wang Qu, Stefan Grimme, Douglas W. Stephan
Summary: The reaction of (tBuO(2)CN)(2) with 9-BBN leads to the formation of a bicyclic heterocyclic compound, while its reactions with BF3 or [Et3Si][B(C6F5)(4)] result in the isolation of different compounds. Computational studies reveal that the steric and electronic properties of the Lewis acid are important in the formation of one of the compounds.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Chisa Itoh, Haruka Yoshino, Taku Kitayama, Wataru Kosaka, Hitoshi Miyasaka
Summary: A new synthetic route for constructing functional paddlewheel diruthenium(II,II) complexes was developed, utilizing Schiff base condensation reactions. The attached Schiff base groups significantly affected the electronic states of the resulting complexes, as revealed by cyclic voltammetry and DFT calculations.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Danrui Ni, Haozhe Wang, Xianghan Xu, Weiwei Xie, Robert J. Cava
Summary: A layered rhombohedral polymorph of indium(iii) triiodide is synthesized at high pressure and temperature. It has an orange color, which is different from ambient pressure InI3, which has a monoclinic molecular structure and a light-yellow color.
DALTON TRANSACTIONS
(2024)
Review
Chemistry, Inorganic & Nuclear
Juan Carlos Perez-Sanchez, Raquel P. Herrera, M. Concepcion Gimeno
Summary: Gold(II) complexes have been less utilized in catalysis compared to their gold(I) and gold(III) counterparts. However, gold(II) complexes offer potential in homo-coupling and cross-coupling reactions, as they are more easily accessible through simplified oxidation and reduction processes. Gold(II) exhibits characteristics of both soft acid gold(I) and hard acid gold(III). This review explores the unique reactivity and potential applications of gold(II) species, highlighting their significance in catalytic transformations.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Nighat Yousuf, Yanping Ma, Qaiser Mahmood, Wenjuan Zhang, Yizhou Wang, Hassan Saeed, Wen-Hua Sun
Summary: In this study, a series of structurally rigid cyclooctyl-fused iminopyridine iron complexes were synthesized and used with methylaluminoxane for isoprene polymerization. The extent of steric hindrance of the ligand framework was found to significantly affect catalytic performance, with less hindrance leading to better activity and stability.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Chenghao Song, Huiwei Du, Menglei Xu, Jie Yang, Xinyu Zhang, Jungan Wang, Yuanfang Zhang, Chengjun Gu, Rui Li, Tao Hong, Jingji Zhang, Jiangying Wang, Yongchun Ye
Summary: This study improves the performance of perovskite solar cells by using a dual-hole transport layer strategy. This strategy enhances the charge transfer efficiency of the transport layer, reduces charge recombination, and improves the quality of the perovskite film layer. Ultimately, the stability of the device is enhanced.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Mahender Singh, Aakash Yadav, Ranjit Singh, Chullikkattil P. Pradeep
Summary: A new aryl selenonium polyoxometalate hybrid was developed and compared with an aryl sulfonium polyoxometalate hybrid in terms of their photocatalytic properties. It was found that the aryl selenonium hybrid exhibited better catalytic performance, which could be attributed to the larger atomic radii of selenium stabilizing the photogenerated electron-hole pair more efficiently. Additionally, the generation of elemental selenium through cleavage of C-Se bonds during catalysis was observed.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Yuhan Xie, Boyu Dong, Xuemin Wang, Siyuan Wang, Jinxi Chen, Yongbing Lou
Summary: This study successfully fabricated visible-light-responsive three-dimensional core-shell CoSe2/ZnIn2S4 heterostructures and achieved attractive activity in photocatalytic hydrogen evolution. The presence of CoSe2 improved light absorption and accelerated charge transfer kinetics. The strong interaction between CoSe2 and ZnIn2S4 reduced charge recombination, further enhancing photocatalytic activity for hydrogen evolution.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Andre L. de O. Batista, Joao Marcos T. Palheta, Mauricio J. Piotrowski, Celso R. C. Rego, Diego Guedes-Sobrinho, Alexandre C. Dias
Summary: This study presents a simulation protocol that provides a solid foundation for exploring two-dimensional materials. Using the TiBr2 2H monolayer as an example, the study reveals its promising properties for optoelectronic and valleytronic applications, including its stability, spin-orbit coupling effects, and optical helicity selection rule.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Jiang Jiang, Zi-Wei Li, Zhi-Zhuan Zhang, Bin Tan, Zhao-Feng Wu, Xiao-Ying Huang
Summary: In this work, two metal organic frameworks (MOFs) containing {Cu2I2} clusters, Eu-CuI-INA and Sr-K-CuI-INA, were synthesized and characterized. Both materials have a three-dimensional structure with {Cu2I2} clusters coordinated by INA(-) ligands and Eu3+ or Sr2+ ions. The Sr-K-CuI-INA material exhibited sensitive fluorescence sensing behaviors towards cysteine and nitro-bearing molecules, showing potential applications in bio and explosive molecule sensing. This work provides a good reference for designing fluorescent MOF probes containing CuI molecules.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Zhiya Lin, Jiasheng Wu, Qianwen Ye, Yulong Chen, Hai Jia, Xiaohui Huang, Shaoming Ying
Summary: Na-ion batteries (NIBs) have attracted great interest as a potential technology for grid-scale energy storage due to the wide distribution, low cost, and environmental friendliness of sodium resources. However, their implementation is hindered by low rate capability and cycling stability caused by the large ionic size of Na+. In this study, a three-dimensional nanoarchitectured coral-like CoSe2@N-doped carbon (CL-CoSe2@NC) was synthesized, and it exhibited improved sodium storage properties with better electrode kinetics and a stable SEI film.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Ya-Qiong Zhang, Yu Zhang, Guoping Zeng, Rong-Zhen Liao, Man Li
Summary: The mechanism and selectivity of CO2 reduction under visible light were investigated using density functional calculations. The results showed that a tetradentate PNNP-type Iridium(III) complex exhibited high activity and selectivity in the reaction.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Sanyukta Ghosh, Shubhanth Jain, Soumya Ranjan Mishra, Gerda Rogl, Peter Rogl, Ernst Bauer, B. S. Murty, A. Govindaraj, Ramesh Chandra Mallik
Summary: In this study, reduced graphene oxide (rGO) was uniformly dispersed in the In0.5Co4Sb12 bulk material by ultrasonication, which effectively reduced the lattice thermal conductivity and improved the thermoelectric efficiency.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Mika Takeuchi, Yutaka Amao
Summary: This study developed an effective visible-light driven system for fumaric acid production using renewable resources such as biomass derivatives, providing an alternative to the current petroleum-based synthesis methods.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Juan Jian, Meiting Wang, Zhuo Wang, Jingwen Meng, Yuqin Yang, Limin Chang
Summary: Developing low-cost and self-supported bifunctional catalysts is crucial for highly efficient water splitting devices. In this study, nano-NiFe2O4 was directly grown onto iron foil surface and Sn4+ was introduced into the NiFe2O4. The resulting Sn-NiFe2O4/IF showed low overpotentials and high current densities during oxygen evolution reaction (OER) and hydrogen evolution reaction (HER), making it a promising catalyst for large-scale hydrogen production.
DALTON TRANSACTIONS
(2024)
