A5040363357- Metal-Organic Frameworks: Synthesis and Applications
- X-ray Diffraction in Crystallography
- Covalent Organic Framework Applications
- Crystallization and Solubility Studies
- MXene and MAX Phase Materials
- Protein Structure and Dynamics
- Boron and Carbon Nanomaterials Research
- Chemical Synthesis and Characterization
- Spectroscopy and Quantum Chemical Studies
- Magnetism in coordination complexes
- Advanced Nanomaterials in Catalysis
- Click Chemistry and Applications
- Computational Drug Discovery Methods
- 2D Materials and Applications
- Organometallic Complex Synthesis and Catalysis
- Cancer therapeutics and mechanisms
- Chemical Synthesis and Analysis
- Free Radicals and Antioxidants
- Chemical Looping and Thermochemical Processes
- Lanthanide and Transition Metal Complexes
- Chemical Reactions and Mechanisms
- Catalysts for Methane Reforming
- Catalytic Processes in Materials Science
- Molecular Sensors and Ion Detection
- Advanced Data Processing Techniques
University of Maryland, Baltimore
2024
University of Alberta
2020-2022
McMaster University
2022
University of Manitoba
2016
Herein, we report a semiconductive, proton-conductive, microporous hydrogen-bonded organic framework (HOF) derived from phenylphosphonic acid and 5,10,15,20-tetrakis[p-phenylphosphonic acid] porphyrin (GTUB5). The structure of GTUB5 was characterized using single crystal X-ray diffraction. A narrow band gap 1.56 eV extracted UV-Vis spectrum pure crystals, in excellent agreement with the 1.65 obtained DFT calculations. same also measured for DMSO. proton conductivity to be 3.00 × 10
Abstract A conductive phosphonate metal–organic framework (MOF), [{Cu(H 2 O)}(2,6‐NDPA) 0.5 ] (NDPA = naphthalenediphosphonic acid), which contains a 2D inorganic building unit (IBU) comprised of continuous edge‐sharing sheet copper polyhedra is reported. The IBUs are connected to each other via polyaromatic 2,6‐NDPA's, forming 3D pillared‐layered MOF structure. This MOF, known as TUB40, has narrow band gap 1.42 eV, record high average electrical conductance × 10 S m −1 at room temperature...
Herein, the first semiconducting and magnetic phosphonate metal-organic framework (MOF), TUB75, is reported, which contains a 1D inorganic building unit composed of zigzag chain corner-sharing copper dimers. The solid-state UV-vis spectrum TUB75 reveals existence narrow bandgap 1.4 eV, agrees well with density functional theory (DFT)-calculated 1.77 eV. Single-crystal conductivity measurements for different orientations individual crystals yield range conductances from 10-3 to 103 S m-1 at...
Abstract Herein, a simple way of tuning the optical and structural properties porphyrin‐based hydrogen‐bonded organic frameworks (HOFs) is reported. By inserting transition metal ions into porphyrin cores GTUB‐5 ( p ‐H 8 ‐TPPA (5,10,15,20‐Tetrakis[p‐phenylphosphonic acid] HOF), authors show that it possible to generate HOFs with different band gaps, photoluminescence (PL) life times, textural properties. The gaps resulting (viz., Cu‐, Ni‐, Pd‐, Zn‐GTUB‐5) are measured by diffuse reflectance...
In this article, an implementation of the newest iteration Minnesota solvation model, SM12, into Amsterdam density functional (ADF) computational package is presented. ADF makes exclusive use Slater-type orbitals (STO), which correctly represent true atomic for atoms, whereas SM12 and underlying charge model 5 (CM5) have previously only been tested on Gaussian-type (GTO). This new used to prove basis set independence both CM5 SM12. A detailed comparison COSMO models, as implemented in ADF,...
Acrylamides are the most commonly used warheads of targeted covalent inhibitors (TCIs) directed at cysteines; however, reaction mechanisms acrylamides in proteins remain controversial, particularly for those involving protonated or unreactive cysteines. Using combined semiempirical quantum mechanics (QM)/molecular (MM) free energy simulations, we investigated between afatinib, first TCI drug cancer treatment, and Cys797 EGFR kinase. Afatinib contains a β-dimethylaminomethyl (β-DMAM)...
All-atom constant pH molecular dynamics simulations offer a powerful tool for understanding pH-mediated and proton-coupled biological processes. As the protonation equilibria of protein side chains are shifted by electrostatic interactions desolvation energies, p
Uranium( iv ) alkyl cations have been prepared, and arene solvent coordination was shown to a major impact on ethylene polymerization activity. Actinide-arene binding studied experimentally in the solid state solution, computationally.
Raman spectroscopy is a rapid and noninvasive analytical technique used for the analysis of complex materials in matrices. Herein, we report first time combined Raman-DFT study to assign all vibrational modes associated with most important species involved H2S scavenger reaction HET-triazine under simulated contactor tower conditions. In doing so, have defined specific peaks or identifier bands (RIBs) get complete profile removal process. Our methodology was able identify presence elusive...
Herein, we report on the synthesis of a microporous, three-dimensional phosphonate metal-organic framework (MOF) with composition Cu
<p>Herein is reported the first semiconducting and magnetic phosphonate metal-organic framework (MOF), TUB75, which contains a one-dimensional inorganic building unit composed of zig-zag chain corner-sharing copper dimers. The solid-state UV-Vis spectrum TUB75 reveals existence narrow band gap 1.4 eV, agrees well with 1.77 eV one obtained from DFT calculations. Magnetization measurements show that antiferromagnetically coupled dimer chains. Due to their rich structural chemistry...
Acrylamides are the most commonly used warheads of targeted covalent inhibitors (TCIs) directed at cysteines; however, reaction mechanisms acrylamides in proteins remain controversial, particularly for those involving protonated or unreactive cysteines. Using combined semiempirical quantum mechanics (QM)/molecular (MM) free energy simulations, we investigated between afatinib, first TCI drug cancer treatment, and Cys797 EGFR kinase. Afatinib contains a
All-atom constant pH molecular dynamics simulations offer a powerful tool for understanding pH-mediated and proton-coupled biological processes. As the protonation equilibria of protein sidechains are shifted by electrostatic interactions desolvation energies, pKa values calculated from may be sensitive to underlying force field water model. Here we investigated dependence all-atom particle mesh Ewald (PME) continuous (PME-CpHMD) mini-protein BBL. The replica-exchange titration based on...
<p>We report the first semiconductive, proton-conductive, microporous hydrogen-bonded organic framework (HOF) derived from phenylphosphonic acid and 5,10,15,20‐tetrakis[<i>p</i>‐phenylphosphonic acid] porphyrin (known as GTUB5). The structure of GTUB5 was characterized using single crystal X-ray diffraction (XRD). A narrow band gap 1.56 eV extracted a UV-Vis spectrum pure crystals, in excellent agreement with 1.65 obtained density functional theory calculations. same also...
Herein is reported the first semiconducting and magnetic phosphonate metal-organic framework (MOF), TUB75, which contains a one-dimensional inorganic building unit composed of zig-zag chain corner-sharing copper dimers. The solid-state UV-Vis spectrum TUB75 reveals existence narrow band gap 1.4 eV, agrees well with 1.77 eV one obtained from DFT calculations. Magnetization measurements show that antiferromagnetically coupled dimer chains. Due to their rich structural chemistry exceptionally...
We report the first semiconductive, proton-conductive, microporous hydrogen-bonded organic framework (HOF) derived from phenylphosphonic acid and 5,10,15,20‐tetrakis[ p ‐phenylphosphonic acid] porphyrin (known as GTUB5). The structure of GTUB5 was characterized using single crystal X-ray diffraction (XRD). A narrow band gap 1.56 eV extracted a UV-Vis spectrum pure crystals, in excellent agreement with 1.65 obtained density functional theory calculations. same also measured for DMSO. proton...
Herein, we report on the synthesis and electronic properties of phosphonate metal-organic framework (MOF) Cu 3 (H 5 -MTPPA) 2 8 -MTPPA = methane tetra- p -phenylphosphonic acid). This MOF, termed TUB1, has a unique one-dimensional inorganic building unit composed square planar distorted trigonal bipyramidal copper atoms, calculated BET surface area 766.2 m /g. The formation TUB1 reduces band gap linker from 4.2 eV to 2.4 eV. DFT calculations reveal two spin-dependent gaps 2.60 0.48 for alpha...