A5075345811- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Conducting polymers and applications
- Crystallography and molecular interactions
- Organic Electronics and Photovoltaics
- Metal-Organic Frameworks: Synthesis and Applications
- Covalent Organic Framework Applications
- Organic and Molecular Conductors Research
- Advanced Battery Technologies Research
- Advancements in Battery Materials
- Perovskite Materials and Applications
- nanoparticles nucleation surface interactions
- Synthesis and Properties of Aromatic Compounds
- Advanced Memory and Neural Computing
- Organic Light-Emitting Diodes Research
- Supramolecular Chemistry and Complexes
- Advanced Battery Materials and Technologies
- TiO2 Photocatalysis and Solar Cells
- Luminescence and Fluorescent Materials
- Thin-Film Transistor Technologies
- Transition Metal Oxide Nanomaterials
- Material Dynamics and Properties
Colorado School of Mines
2021-2024
Northwestern University
2012-2021
Halogen bonding has emerged as a reliable and intuitive handle in crystal engineering, providing predictable, noncovalent interactions capable of directing supramolecular assembly into networks with varying degrees dimensionality. Conceptually similar to hydrogen bonding, halogen represents virtually untapped space for realizing new low-density porous architectures large, highly crystalline domains. With the foundational understanding gained from almost two decades computational empirical...
The manner of bonding between constituent atoms or molecules invariably influences the properties materials. Perhaps no material family is more emblematic this than porous frameworks, wherein namesake modes connectivity give rise to discrete subclasses with unique collections properties. However, established framework classes often display offsetting advantages and disadvantages for a given application. Thus, there exists universally applicable material, discovery alternative highly...
We report the synthesis and properties of three novel acetylenic materials based on new electron-rich building block, 2,2′-ethyne-1,2-diylbis[3-(alk-1-yn-1-yl)thiophene] (EBT). The this nonacene core is efficient straightforward, variation among n-hexyl, n-tetradecyl, 2-ethylhexyl substituents substantially impacts properties. Appending substituted diketopyrrolopyrrole (DPP) units to either terminus EBT yields a series low band gap molecules that are characterized in detail by range...
We report a new naphthalene bis(4,8-diamino-1,5-dicarboxyl)amide (NBA) building block for polymeric semiconductors. Computational modeling suggests that regio-connectivity at the 2,6- or 3,7-NBA positions strongly modulates polymer backbone torsion and, therefore, intramolecular π-conjugation and aggregation. Optical, electrochemical, X-ray diffraction characterization of 3,7- 2,6-dithienyl-substituted NBA molecules corresponding isomeric NBA-bithiophene copolymers P1 P2, respectively,...
We report the synthesis and characterization of new alkyl-substituted 1,4-di(thiophen-2-yl)buta-1,3-diyne (R-DTB) donor building blocks, based on −C≡C–C≡C– conjugative pathway, their incorporation with thienyl-diketopyrrolopyrrole (R′-TDPP) acceptor units into π-conjugated PTDPP-DTB polymers (P1–P4). The solubility strongly depends DTB DPP solubilizing (R R′, respectively) substituents. Thus, solution processable high molecular weight PDPP-DTB are achieved for P3 = n-C12H25, R′ 2-butyloctyl)...
The ionization potentials (IPs) and electron affinities (EAs) of widely used conjugated polymers are evaluated by cyclic voltammetry (CV) in conventional electrochemical lithium-ion battery media, also ultraviolet photoelectron spectroscopy (UPS) vacuo. By comparing the data obtained different systems, it is found that IPs polymer films determined CV (IPC) can be correlated with UPS-measured HOMO energy levels (EH,UPS) relationship EH,UPS = (1.14 ± 0.23) × qIPC + (4.62 0.10) eV, where q...
Abstract The synthesis and experimental/theoretical characterization of a new series electron‐transporting copolymers based on the naphthalene bis(4,8‐diamino‐1,5‐dicarboxyl)amide (NBA) building block are reported. Comonomers designed to test emergent effects manipulating backbone torsional characteristics, density functional theory (DFT) analysis reveals key role conformation in optimizing electronic delocalization transport. NBA copolymer conformational properties characterized using broad...
A high-fidelity and self-complementary halogen bonding moiety, 2-iodooxazole, was identified using density functional theory-based calculations. Installation of 2-iodooxazole on two geometrically complementary cores a two-step synthetic approach gave the tectons 1,4-bis(2-iodooxazol-5-yl)benzene (BIOx) 1,4-bis(2-iodooxazol-5-yl)-2,3,5,6-tetrafluorobenzene (FIOx). Single crystal X-ray diffraction studies have shown that both BIOx FlOx possess requisite strength geometry to assemble into...
Abstract Thin‐film combustion synthesis (CS), driven by the exothermic reaction of liquid fuel+oxidizer+metal precursors is an important methodology for growing smooth, transparent, amorphous, and polycrystalline metal oxide (MO) films at low temperatures. In optimized MO CS precursors, fuel combines a primary coordinating ligand [e.g., acetylacetone (AcAcH)] with additional cofuel. Several studies suggest structure–property relationship between resulting film composition/microstructure...
Which effect directs supramolecular packing? π–π stabilizing interactions between two NDI units or dipole–dipole couplings?
Systematic replacement of selenium for tellurium in a chalcogen-bonding tecton results divergent assembly behavior from competitive solvents.
Crystals in thermodynamic equilibrium at finite temperature exhibit deviations from ideal periodicity, which are called “thermodynamic defects” (“Eigen-defects”). The various types of defects discussed and their concentration for statet. According to the feed-back among (cooperativity disorder) with a variation disorder may cause phase transitions first or higher order.