Article
Chemistry, Physical
Koussai Lazaar, Fatma Aouaini, Saber Gueddida
Summary: The spin-crossover [Fe(bt)(NCS)(2)](2)(bpm) complex was studied using spin-polarized density functional theory, including the generalized gradient approximation, the Hubbard U, and weak van der Waals interactions. It was found that the complex exhibits three magnetic configurations (high spin state (HS)-HS, HS-low spin state (LS), and LS-LS) as observed experimentally at transition temperatures T-c((1)) = 163 K and T(c)((2)) = 197 K. The antiferromagnetic coupling between the two Fe centers in the HS-HS magnetic state was observed in both molecular and periodic structures, in good agreement with experimental observations. Additionally, the computed total energy difference between magnetic state configurations in the Fe-2 complex was significantly smaller compared to similar compounds in the literature.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Helen E. Mason, Jake R. C. Musselle-Sexton, Judith A. K. Howard, Michael R. Probert, Hazel A. Sparkes
Summary: The spin-crossover behavior of [Fe(abpt)(2)(NCS)(2)] polymorphs B and D was studied using single crystal X-ray diffraction. Polymorph B underwent a phase transition and thermally inaccessible spin crossover under high pressure, while polymorph D exhibited light-induced excited spin-state trapping and pressure-induced spin transition. Crystallographic data collected allowed monitoring of changes in structural features during the spin crossover or phase transition.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Mauro Ravera, Elisabetta Gabano, Ilaria Zanellato, Beatrice Rangone, Elena Perin, Beatrice Ferrari, Maria Grazia Bottone, Domenico Osella
Summary: Two Pt(iv) conjugates containing perillic acid were successfully synthesized, with one showing excellent antiproliferative and antimetastatic activity on lung tumor cells, and various in vitro biological tests were conducted to decipher some aspects of its mechanism of action.
DALTON TRANSACTIONS
(2021)
Article
Environmental Sciences
Molly Frauenheim, Jason D. Surratt, Zhenfa Zhang, Avram Gold
Summary: We present improved synthetic routes to isomeric isoprene-derived beta-epoxydiols (beta-IEPOX) with high yield and scalability. Isoprene emissions are the largest source of nonmethane atmospheric hydrocarbons, contributing to the formation of secondary organic aerosol (SOA) and fine particulate matter (PM2.5). Authentic beta-IEPOX in large quantity and high purity is crucial for laboratory studies and accurate identification and quantitation of PM2.5 components.
ATMOSPHERIC CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Physical
Yachao Zhang
Summary: This study investigates the impact of a nitride layer on the spin crossover behavior of a single Fe(phen)(2)(NCS)(2) molecule adsorbed on an aluminum surface. The presence of the aluminum nitride layer increases the energy difference between high-spin and low-spin states, leading to the stabilization of the low-spin state.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Review
Cell Biology
Ping Hu, Lisette Leyton, James S. Hagood, Thomas H. Barker
Summary: Thy-1 is a cell surface glycoprotein that plays diverse biological roles in different cell types. It is involved in various diseases through its direct trans- and cis-interaction with integrins. This review summarizes recent progress in understanding Thy-1-integrin interactions and explores potential binding partners within the integrin regulation/signaling paradigm.
FRONTIERS IN CELL AND DEVELOPMENTAL BIOLOGY
(2022)
Article
Chemistry, Physical
Jingwang Gu, Chunting Yu, Zengjun Xiao, Qiang Zhang, Yang Chen, Dongfeng Zhao
Summary: Rotationally resolved spectra of the (A) over tilde (2)A ''-(X) over tilde (2)A '' origin bands for both trans- and cis-conformers of 1-vinylpropargyl radical (1VPR) were experimentally studied. The rotational constants for both ground and electronically excited states were determined. It was found that the stability of the (A) over tilde (2)A '' excited state of the cis-1VPR is higher than that of trans-1VPR, likely due to additional pi-overlap and increased p(pi) electron delocalization in the excited state of cis-1VPR.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Organic
Thi Ha Nguyen, Eunsook Ma
Summary: Under various hydrogenation conditions in ethanol, different aminoindanol derivatives were successfully synthesized with different diastereoselectivities, depending on the Pd catalyst, reaction temperature, and pH of the reaction medium.
SYNTHETIC COMMUNICATIONS
(2021)
Article
Chemistry, Inorganic & Nuclear
Reza Ghiasi, Mrayam Rahimi
Summary: In this study, the spin crossover in the cis-[Fe(phen)(2)(NCS)(2)] complex was examined using theoretical calculations. Various parameters such as dipole moment, total magnetic susceptibility, and transition temperature were determined and compared. The effects of solvent on the stability and properties of the spin isomers were investigated using a conductor-like polarizable continuum model (C-PCM), and their correlations with specific functions were demonstrated.
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Marko Rodewald, J. Mikko Rautiainen, Helmar Goerls, Raija Oilunkaniemi, Wolfgang Weigand, Risto S. Laitinen
Summary: A new platinum complex was synthesized and its crystal structure was analyzed. It was found that the ligand undergoes isomerization and forms a dynamic equilibrium during the dissolution process. Two other platinum complexes were also successfully synthesized and their structures were characterized. The bonding and formation of these complexes were further discussed through theoretical calculations.
Article
Chemistry, Physical
P. Naresh, B. Pramodh, S. Naveen, S. Ganguly, J. Panda, K. Sunitha, W. Maniukiewicz, N. K. Lokanath
Summary: Chalcone derivatives have been synthesized with two new geometrical isomers, which were characterized by various spectroscopic techniques and X-ray diffraction studies. The molecular packing arrangement and supramolecular topology of the isomers were analyzed by different intra and intermolecular interactions, exploring their unique features and electronic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Multidisciplinary Sciences
Houda Yasmine Ali Moussa, Yongsoo Park
Summary: This study reveals the regulatory mechanism of Ca2+ and PIP2 on the cis and trans-membrane interaction of synaptotagmin-1, using native purified vesicles and plasma membrane-mimicking liposomes.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Inorganic & Nuclear
Alejandro Orellana-Silla, Francisco Javier Valverde-Munoz, M. Carmen Munoz, Carlos Bartual-Murgui, Sacramento Ferrer, Jose Antonio Real
Summary: This study demonstrates that the porous metal-organic spin crossover (SCO) framework [Fe(tvp)2(NCS)2]@4(CH3CNmiddotH2O) [1@4(CH3CNmiddotH2O)] is an excellent precursor material for the synthesis of a series of halobenzene clathrates. The replacement of guest molecules by halobenzenes PhXn (X=F(n=1-6), X=Cl(n= 1, 2), X=Br(n= 1)) in single crystals of 1@4(CH3CNmiddotH2O) at room temperature leads to the formation of clathrates 1@2PhXn with organized guest molecules in the nanochannels. Magnetic and calorimetric data confirm the occurrence of practically complete SCO behavior in all clathrates, with the PhCl2 guest exhibiting a rare four-step SCO behavior.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Luciana C. Juncal, Evelina G. Ferrer, Patricia A. M. Williams, Roland Boese, C. Gustavo Pozzi, Carlos O. Della Vedova, Rosana M. Romano
Summary: This paper presents the crystal structure of cis and trans-bis(O-propyldithiocarbonato)bis(pyridine)nickel(II) and tetracoordinated nickel(II) xanthate complex, as determined by single crystal X-ray diffraction method. The findings also compared the newly determined structure with the previously reported structure and highlighted the infrequent presence of a cis form for a hexacoordinated species of the [NiS4N2] type.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Multidisciplinary Sciences
Meng Sun, Helin Zhang, Min Jiang, Yan Chai, Jianxun Qi, George F. Gao, Shuguang Tan
Summary: The crystal structures of TROP-2-ECD show that TROP-2 can form either cis or trans dimers, and can assemble into tetramers through distinct interfaces. Sacituzumab binds to a stretched polypeptide in the CPD region of TROP-2, which is not involved in cis- or trans-interactions. These findings provide insights into the molecular assembly of TROP-2 on tumor cells and potential implications for the design of biologics for tumor therapy.
Article
Biochemistry & Molecular Biology
Matthias Fellner, Rinky Parakra, Kirstin O. McDonald, Itamar Kass, Guy N. L. Jameson, Sigurd M. Wilbanks, Elizabeth C. Ledgerwood
Summary: Mutations in human cytochrome c cause mild autosomal dominant thrombocytopenia, with an increase in apoptosome activation and peroxidase activity. Experimental and computational approaches reveal that structural changes in cytochrome c variants contribute to higher apoptosome activation, while protein dynamics do not significantly impact peroxidase activity. These findings highlight the importance of conformational dynamics in driving some properties and activities of cytochrome c.
BIOCHEMICAL JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
C. -C. George Yeh, Christos Pierides, Guy N. L. Jameson, Sam P. de Visser
Summary: Thiol dioxygenases are important enzymes for human health, involved in detoxification and catabolism of toxic thiol-containing natural products. Recent studies show that differences in activity between CDO and MDO are due to variations in ligand coordination, with changes in substrate positioning and enzyme turnover caused by a positively charged Arg residue. The substrate scope of MDO with cysteinate and 2-mercaptosuccinic acid is explored and their reactivity is predicted.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Alex T. O'Neil, Ningjin Zhang, John A. Harrison, Stephen M. Goldup, Jonathan A. Kitchen
Summary: A well-known lanthanide-binding motif, 2,6-pyridinedicarboxamide, has been functionalised with peripheral substituents using copper-catalysed azide alkyne coupling. The ligands successfully coordinated with trivalent lanthanide ions, exhibiting characteristic sensitised emission profiles. These 'clicked' PDC-based ligands are excellent candidates for luminescent supramolecular materials development due to their facile and modular synthesis.
SUPRAMOLECULAR CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Sanjeedha S. M. Mubarak, Tess R. Malcolm, Hamish G. Brown, Eric Hanssen, Megan J. Maher, Gawain McColl, Guy N. L. Jameson
Summary: This study focused on the ferritin genes in C. elegans and characterized the proteins FTN-1 and FTN-2 through various methods. FTN-2 showed a faster reaction rate and wider protein channel compared to FTN-1, with a more pronounced charge gradient. The presence of an Asn residue in FTN-2 was found to decrease reactivity over longer time scales, suggesting its involvement in iron transport.
Article
Physics, Multidisciplinary
Jeffery L. Tallon
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Inorganic & Nuclear
Alex T. O'Neil, Jade Pope, John A. Harrison, Jonathan A. Kitchen
Summary: We synthesized a new pyrene-dipicolinic acid-based ligand (L1H) and its corresponding multi-emissive and multifunctional europium complex [Eu(L-1)(3)], which exhibits single component color switchable emission from red to blue, and even white. At high concentration (10 mM), the single component system emits near pure white light (CIE coordinates x, y = 0.329, 0.324). Moreover, the system shows ratiometric oxygen sensing, with oxygen significantly quenching the pyrene-centered emission but not the Eu3+ emission, resulting in an overall emission color change from blue to red with increasing oxygen content.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
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
Materials Science, Multidisciplinary
Jeffery L. Tallon, James G. Storey
Summary: Two recent papers investigate the concept of pairons as a model for the pseudogap in cuprate high-Tc superconductors. The authors calculate the electronic specific heat and static magnetic susceptibility based on this model. However, the measured specific heat contradicts the pairon model by showing that the entropy never recovers to the highest temperature investigated. Additionally, the broad peak in the specific heat coefficient above Tc in certain cuprate materials is attributed to the nearby van Hove singularity rather than pairon unbinding.
Article
Chemistry, Inorganic & Nuclear
Alex T. O'Neil, Anais Chalard, Jenny Malmstrom, Jonathan A. Kitchen
Summary: The synthesis and fabrication of a new Eu3+ complex [Eu(1)(3)] derived from the 1,8-naphthalimide containing ligand 1H and its spin-coated films are presented. The complex exhibits multi-emission, with blue emission from the 1,8-naphthalimide fluorophore and red emission from the Eu3+ center. The overall emission color can be tuned by changing the excitation wavelength.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
Alex T. T. O'Neil, Jonathan A. A. Kitchen
Summary: This study demonstrates the use of Langmuir-Blodgett deposition to immobilize luminescent lanthanide-based amphiphilic solids into multi-emissive ultrathin films. The emission from the films can be tuned, and their temperature dependence makes them potential candidates for ultrathin, contactless ratiometric thermometer coatings.
CHEMISTRY-SWITZERLAND
(2022)
Article
Materials Science, Multidisciplinary
Xinyou Liu, Wei Zhang, Kwing To Lai, K. Moriyama, J. L. Tallon, K. Yoshimura, Swee K. Goh
Summary: (CaxSr1-x)(3)Rh4Sn13 is a rare system that shows an interesting interplay between structural quantum criticality and superconductivity. By studying the critical current density, it has been found that the critical current density at zero temperature is significantly enhanced near the structural quantum critical point.
Article
Chemistry, Inorganic & Nuclear
Luonan Xu, Zixi Xie, Katrina A. Zenere, Jack K. Clegg, Elise Kenny, Nicole J. Rijs, Guy N. L. Jameson, Cameron J. Kepert, Benjamin J. Powell, Suzanne M. Neville
Summary: The inclusion of 4,2 ':6',4''-terpyridine (TPy) as an angular bridging ligand in a Hofmann-type framework results in the formation of an irregular network. This network consists of both six- and five-coordinate Fe-II species. The octahedral sites exhibit thermally-induced spin-crossover (SCO) while the rare five-coordinate Fe-II sites remain in a high-spin state.
DALTON TRANSACTIONS
(2022)
Meeting Abstract
Chemistry, Multidisciplinary
T. R. Malcolm, S. Mohamed Murbarak, E. Hanssen, H. G. Brown, G. McColl, M. J. Maher, G. N. L. Jameson
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2021)
Article
Chemistry, Multidisciplinary
Alex T. O'Neil, John A. Harrison, Jonathan A. Kitchen
Summary: The paper discusses the synthesis and deposition of 4 brightly emissive lanthanide amphiphiles, which can be co-deposited to form multi-emissive ultra-thin films with two, three, and four distinct lanthanide emission profiles. This is the first reported instance of a four-component emissive Langmuir-Blodgett film.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Inorganic & Nuclear
Robert J. Laverick, Ningjin Zhang, Eleanor Reid, Jaehwan Kim, Kelly J. Kilpin, Jonathan A. Kitchen
Summary: Seven 8-quinoline-4-R-3-thiosemicarbazone ligands and their Co(III) coordination complexes have been synthesized and characterized, with substituents significantly altering solid-state supramolecular network topologies. Some complexes exhibit good solution processability and have the potential for applications in functional supramolecular materials.
JOURNAL OF COORDINATION CHEMISTRY
(2021)
Review
Chemistry, Multidisciplinary
Dan He, Yawen Li, Fuwen Zhao, Yuze Lin
Summary: High trap density in organic solar cells leads to localized charge carriers and reduced carrier lifetime, limiting device efficiency. This feature article summarizes the recent advances of trap suppression by material design and device engineering.
CHEMICAL COMMUNICATIONS
(2024)
Review
Chemistry, Multidisciplinary
Olivier Monfort, Arshitha Madhusudhan, Martin Motola
Summary: This article presents the advantages of coupling photocatalysis and Fenton-based processes for environmental remediation and discusses their synergy. It critically examines the simultaneous triggering of these two processes and provides insights into research approaches. The study aims to enhance understanding of this complex process and highlight the potential integration of new catalysts in current wastewater treatment technology.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Manideepa Dhar, Chittaranjan Mishra, Avijit Das, Uttam Manna
Summary: An approach of 'polymerization of monomers in its aggregated form' has been introduced to tailor the water wettability of fibrous and porous substrates, achieving hydrophobicity to superhydrophobicity transition, as well as patterned wettability. This facile chemical method provides a durable coating with adjustable and patterned wettability for various potential applications.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Saswat Ranjan Bhoi, Chhanda Debnath, Shikha Gandhi
Summary: In this article, a novel catalytic reaction using Pd(0) and Bronsted acid is reported for the synthesis of biologically important imidazolidinone-fused N-heterocycles through redox-neutral intramolecular N-allylation of indoles and pyrroles with alkynes. This atom-economical method is applicable to a wide range of substrates and eliminates the need for leaving groups or oxidizing agents commonly used in traditional allylation reactions.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Longkun Chen, Mingshuai Zhang, Meichen Liu, Zhuoyuan Liu, Yuetong Qiu, Zhilai Zhang, Fuchao Yu, Jiuzhong Huang
Summary: In this study, an efficient Rh(III)-catalyzed selective mono- and dual-C-H bond functionalization/cyclization with iodonium ylide as the sole coupling partner was demonstrated. Fused benzodiazepine skeletons were obtained in excellent yields, providing an improved approach to dual C-H unsymmetrical functionalization.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Alice Kennett, Sven Epple, Gabriella van der Valk, Irene Georgiou, Evelyne Gout, Romain R. Vives, Angela J. Russell
Summary: This study presents the design and synthesis of sulfated disaccharide inhibitors based on IdoA(2S)-GlcNS(6S), which showed potent inhibition of Sulf-2. The results suggest that IdoA(2S)-GlcNS(6S) is the shortest fragment size required for effective inhibition of Sulfs, and a trisulfated disaccharide is identified as the minimal fragment size of heparan sulfate for effective endosulfatase inhibition.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Mauro Garbini, Andrea Brunetti, Riccardo Pedrazzani, Magda Monari, Massimo Marcaccio, Giulio Bertuzzi, Marco Bandini
Summary: The self-adaptability of galvanostatic electrolysis was found to be helpful in a multistage chemo- and diastereoselective electrochemically promoted cyclodimerization of chalcones. Through a series of reductive events, densely functionalized cyclopentanes with five contiguous stereocenters were obtained (25 examples, yields up to 95%, dr values up to >20:1). Further experimental and electrochemical investigations indicated the crucial role of dynamic kinetic resolution of the aldol intermediate in the reaction mechanism.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Dhananjay S. Nipate, Neha Meena, Prakash N. Swami, Krishnan Rangan, Anil Kumar
Summary: In this study, the synthesis of functionalized benzo[a]phenazines and indazolo[2,3-a]quinolines was achieved through Rh(III)-catalyzed oxidative annulation of 2-arylquinoxalines and 2-aryl-2H-indazoles with allyl alcohols. The method showed a wide substrate scope, excellent functional group tolerance, good to high yields of annulated products, and the capability for scaled-up synthesis. A tentative mechanism of the annulation reaction was proposed based on a preliminary mechanistic investigation.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Ruonan Zhang, Abudukadi Tudi, Xia Yang, Xuping Wang, Zhihua Yang, Shujuan Han, Shilie Pan
Summary: A new lead tellurium borate material with a unique fundamental building block [B4O10] was synthesized and found to exhibit high birefringence. The structure-property relationship was discussed using first-principles calculations.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Amresh Kumar Singh, Baishali Thakurta, Anupam Giri, Monalisa Pal
Summary: This study introduces three key concepts for the quick synthesis of large-scale high-quality 2D materials films and their utilization in device fabrication.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Reina Hagiwara, Shun Nishimura, Kosuke Okeyoshi
Summary: A copolymer-conjugated nanocatalytic system has been developed to improve electron transfer and enhance photoinduced H2 generation.
CHEMICAL COMMUNICATIONS
(2024)
