Article
Chemistry, Multidisciplinary
Yu-Qi Wang, Xiao-Han Dan, Xiang Wang, Zhen-Yu Yi, JiaJu Fu, Ya-Chen Feng, Jin-Song Hu, Dong Wang, Li-Jun Wan
Summary: We report an in situ electrochemical scanning tunneling microscopy (ECSTM) study on the synergistic effect of Mg2+ in the CO2 reduction reaction (CO2RR) catalyzed by cobalt phthalocyanine (CoPc). Our study reveals that Mg2+ enhances the adsorption of CO2 on CoPc, resulting in the formation of CoPc-CO2-Mg2+ complexes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Joana F. Campos, Melanie Cimorelli, Rihab Jemili, Sabine Berteina-Raboin
Summary: This paper presents a practical microwave-assisted CH activation method for the synthesis of phenoxythieno[3,2-b]pyridines, offering an efficient alternative to conventional methods currently used and suitable for one-pot synthesis.
Article
Chemistry, Multidisciplinary
Joana F. Campos, Melanie Cimorelli, Rihab Jemili, Sabine Berteina-Raboin
Summary: The article presents a simple method for the synthesis of phenoxythieno[3,2-b]pyridines using microwave-assisted CH activation, allowing for efficient and regioselective preparation of substituted thienopyridines.
Article
Chemistry, Physical
David J. Reilley, Zaher Arraf, Anastassia N. Alexandrova
Summary: This study expands the atomistic picture of Li+ GSK-3β inhibition using quantum-classical dynamics and competitive metal affinity approaches, finding that Li+ inhibition is mainly driven by decreasing the phosphorylation reaction rate. Compared to Be2+ inhibition, Li+ inhibition relies more on electrostatic differences and smaller atomic radii.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Sunayana Mitra, Keith Werling, Eric J. Berquist, Daniel S. Lambrecht, Sean Garrett-Roe
Summary: This study analyzed the vibrational characteristics of EDTA complexed with Ca2+ and Mg2+ using two-dimensional infrared spectroscopy and DFT calculations, introducing a method to calculate participation coefficients to quantify the contribution of different vibration modes. The differences in binding geometry and energy characteristics between the two complexes were also investigated.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Elvan Ustun, Neslihan Sahin
Summary: N-heterocyclic carbenes are versatile compounds that have applications as catalysts, anthelmintics, fungicides, antacids, and antibiotics. In this study, five novel benzimidazole-type N-heterocyclic carbenes were synthesized and their interactions with serum albumin were analyzed.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Saikat Roy, Krishnan Thirumoorthy, Uday Kumar Padidela, Pothiappan Vairaprakash, Anakuthil Anoop, Venkatesan S. Thimmakondu
Summary: Computational characterization of novel organomagnesium crown ether molecules using DFT revealed 1-magnesacyclohept-4-en-2,6-diyne as the most thermodynamically stable molecule, serving as a building block for new designs. Theoretical identification of selective complexes with alkali and alkaline-earth metal ions, particularly a higher binding affinity for Be2+, suggests potential application in Be2+ encapsulation.
Article
Materials Science, Multidisciplinary
Mahmoud S. Alkathy, Fabio L. Zabotto, K. C. James Raju, J. A. Eiras
Summary: The study synthesized a lead-free ceramic containing Bi and Li, finding that as the concentrations of Bi and Li increased, the ceramic exhibited cubic phase symmetry with a contraction in bond length. XPS and ESR results confirmed the presence of Ti3+ surface defects and oxygen vacancies on the surfaces of samples sintered at high temperature. Optical results showed a decrease in bandgap energy from 3.14 eV to 2.76 eV and a wide PL band emission on the green band, caused by recombination of radiative free electrons and holes trapped around the surface oxygen vacancies.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Chemistry, Physical
Deepak Patkar, Milind M. Deshmukh, Deepak Chopra
Summary: In this study, a comprehensive evaluation of different types of non-covalent interactions (NCIs) in acetaldehyde dimers was conducted through the associated stabilization energy. The nature of these NCIs was further analyzed using the quantum theory of atoms in molecules (QTAIM) and non-covalent interaction reduced density gradient (NCI-RDG) isosurfaces. The presence of electron-donating and electron-withdrawing groups in the dimers was considered, and specific tetrel bonded contacts were identified as important for stabilization. It was found that the overall stability of the dimeric assemblies is influenced by a variety of interactions, and a slight change in the electronic environment can affect the stabilization energies and the nature of the contributing interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Zlanseu Ruth Tan, Cecile Pagnoux, Vincent Sarou-Kanian, Michae''l Deschamps
Summary: The adsorption of small ions on the surface of inorganic material has been extensively studied using nuclear magnetic resonance relaxation enhancements. In this study, the adsorption of various ions onto TiO2 was investigated using NMR analysis and relaxation curve analysis. The results showed that NH4+ ions preferred to adsorb onto TiO2, as evidenced by the broadening of the N-14 peak and higher longitudinal relaxation rates. The adsorption properties of alkali ions were also compared, with Cs+ showing the highest surface affinity, followed by Rb+, Na+, and Li+.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Deivasigamani Umadevi, G. Narahari Sastry
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2015)
Article
Chemistry, Multidisciplinary
Sankarasekaran Shanmugaraju, Charlyne Dabadie, Kevin Byrne, Aramballi J. Savyasachi, Deivasigamani Umadevi, Wolfgang Schmitt, Jonathan A. Kitchen, Thorfinnur Gunnlaugsson
Article
Chemistry, Physical
Sankarasekaran Shanmugaraju, Deivasigamani Umadevi, Aramballi J. Savyasachi, Kevin Byrne, Manuel Ruether, Wolfgang Schmitt, Graeme W. Watson, Thorfinnur Gunnlaugsson
JOURNAL OF MATERIALS CHEMISTRY A
(2017)
Article
Chemistry, Multidisciplinary
Sankarasekaran Shanmugaraju, Bjorn la Cour Poulsen, Tobi Arisa, Deivasigamani Umadevi, Hannah L. Dalton, Chris S. Hawes, Sandra Estalayo-Adrian, Aramballi J. Savyasachi, Graeme W. Watson, D. Clive Williams, Thorfinnur Gunnlaugsson
CHEMICAL COMMUNICATIONS
(2018)
Article
Chemistry, Multidisciplinary
Deivasigamani Umadevi, G. Narahari Sastry
FRONTIERS IN CHEMISTRY
(2014)
Article
Chemistry, Multidisciplinary
Jason M. Delente, Deivasigamani Umadevi, Kevin Byrne, Wolfgang Schmitt, Graeme W. Watson, Thorfinnur Gunnlaugsson, Sankarasekaran Shanmugaraju
SUPRAMOLECULAR CHEMISTRY
(2020)
Article
Chemistry, Inorganic & Nuclear
Binduja Mohan, Prabukumar Balakrishnan, Deivasigamani Umadevi, Sankarasekaran Shanmugaraju
Summary: A new fluorescent turn-on chemosensor Nap-NH2 was synthesized and showed high selectivity and reversible binding affinity towards Zn(II) ions, making it a potential tool for the detection of biologically relevant metal cations.
INORGANICA CHIMICA ACTA
(2022)
Article
Chemistry, Inorganic & Nuclear
Binduja Mohan, Sandra Estalayo-Adrian, Deivasigamani Umadevi, Bjorn la Cour Poulsen, Salvador Blasco, Gavin J. McManus, Thorfinnur Gunnlaugsson, Sankarasekaran Shanmugaraju
Summary: A unique V-shaped chiral supramolecular scaffold, TBNap, was synthesized and characterized. A novel p-cymene-Ru(II)-curcumin conjugate, TB-Ru-Cur, was designed and was found to possess good anticancer activity. The findings have important implications for the development of new fluorescent probes and anticancer compounds.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Ananthu Shanmughan, Pandi Raja Lakshmi, Deivasigamani Umadevi, Sankarasekaran Shanmugaraju
Summary: Two 1,8-naphthalimide-based fluorescent chemosensors, Nap-1 and Nap-2, were developed for the discriminative fluorescent sensing of nitro-containing anti-biotics. They showed high selectivity and strong binding affinity for nitro-containing antibiotics with parts-per-billions level of sensitivity.
RESULTS IN CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Tumpa Gorai, June Lovitt, Deivasigamani Umadevi, Gavin McManus, Thorfinnur Gunnlaugsson
Summary: The generation of green luminescent microspheres from the charge transfer interaction induced co-assembly is studied in this work. The properties of these microspheres are analyzed and an energy transfer process is observed, leading to the formation of a light-harvesting tri-component self-assembly.
Article
Chemistry, Multidisciplinary
June I. Lovitt, Deivasigamani Umadevi, Pandi Raja Lakshmi, Brendan Twamley, Thorfinnur Gunnlaugsson, Sankarasekaran Shanmugaraju
Summary: The study reports the solvothermal synthesis and structural characterization of two new supramolecular coordination polymers using a unique V-shaped ligand TBNap. The ligand exhibits positive solvatochromism effect in different solvents and can be used as a fluorescence probe for discriminative sensing of structurally assorted antibiotics.
SUPRAMOLECULAR CHEMISTRY
(2020)
Article
Chemistry, Multidisciplinary
Jason M. Delente, Deivasigamani Umadevi, Sankarasekaran Shanmugaraju, Oxana Kotova, Graeme W. Watson, Thorfinnur Gunnlaugsson
CHEMICAL COMMUNICATIONS
(2020)
Article
Chemistry, Multidisciplinary
Sankarasekaran Shanmugaraju, Deivasigamani Umadevi, Luis M. Gonzalez-Barcia, Jason M. Delente, Kevin Byrne, Wolfgang Schmitt, Graeme W. Watson, Thorfinnur Gunnlaugsson
CHEMICAL COMMUNICATIONS
(2019)
Article
Chemistry, Multidisciplinary
Deivasigamani Umadevi, Graeme W. Watson
Article
Chemistry, Multidisciplinary
Swati Panigrahi, Deivasigamani Umadevi, G. Narahari Sastry
JOURNAL OF CHEMICAL SCIENCES
(2016)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)