A5046097375- Synthesis and Properties of Aromatic Compounds
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- TiO2 Photocatalysis and Solar Cells
- Advanced Photocatalysis Techniques
- Magnetism in coordination complexes
- Organic Electronics and Photovoltaics
- Crystallography and molecular interactions
- Porphyrin and Phthalocyanine Chemistry
- Perovskite Materials and Applications
- Fullerene Chemistry and Applications
- Conducting polymers and applications
- Organic and Molecular Conductors Research
- Supramolecular Self-Assembly in Materials
- Transition Metal Oxide Nanomaterials
- Lubricants and Their Additives
- Advanced battery technologies research
- Quantum Dots Synthesis And Properties
- Advanced NMR Techniques and Applications
- Phase Equilibria and Thermodynamics
- Supercapacitor Materials and Fabrication
- Advanced Polymer Synthesis and Characterization
- Quantum and electron transport phenomena
- Pharmaceutical and Antibiotic Environmental Impacts
- Pesticide and Herbicide Environmental Studies
Mississippi State University
2018-2024
A conjugated polymer semiconductor was synthesized, which exhibits a high-spin ground state and robust stability.
Abstract Most organic semiconductors have closed-shell electronic structures, however, studies revealed open-shell character emanating from design paradigms such as narrowing the bandgap and controlling quinoidal-aromatic resonance of π-system. A fundamental challenge is understanding identifying molecular basis for transition a closed- to structure connecting physicochemical properties with (opto)electronic functionality. Here, we report donor-acceptor comprised diketopyrrolopyrrole...
Abstract Supercapacitors have emerged as an important energy storage technology offering rapid power delivery, fast charging, and long cycle lifetimes. While extending the operational voltage is improving overall densities, progress remains hindered by a lack of stable n‐type redox‐active materials. Here, new Faradaic electrode material comprised narrow bandgap donor−acceptor conjugated polymer demonstrated, which exhibits open‐shell ground state, intrinsic electrical conductivity, enhanced...
Iodine binding to thiophene rings in dyes for dye-sensitized solar cells (DSCs) has been hypothesized be performance degrading a number of literature cases. Binding iodine near the semiconductor surface can promote undesirable electron transfers and lower overall efficiency devices. Six or furan containing dye analogs were synthesized analyze via Raman spectroscopy, UV-Vis studies, device metrics density functional theory (DFT) based computations. Evidence suggests I2 binds thiophene-based...
Metal-free bis-cyclopentadithiophene-based molecular sensitizers with varying halogens (Cl, Br, and I) installed at a terminal position in conjugation the dye frontier orbital π-system are studied combination two cobalt redox shuttles (RSs): without nonmetal-coordinated nitrogen atom (pyrazine or pyridine) accessible to halide-decorated dyes. This systematic study employs UV–vis absorption, cyclic voltammetry, density functional theory calculations, nanosecond transient absorption...
This work indicates that carefully selected acceptor units can lead to a localized spin topology and high-spin (<italic>S</italic>= 1) ground-state with pure diradical (<italic>y</italic><sub>0</sub>= character suitable for organic magnetic materials.
Open-shell dyes with small diradical character (<italic>y</italic> < 0.10) lead to absorption in the near-infrared region.
High-spin quintet polyradicals are reported by embedding the electron-deficient 6,6-dicyanofulvene group. We present a design strategy delineating control of ground state from closed-shell to open-shell polyradical character.
Polyradical character and global aromaticity are fundamental concepts that govern the rational design of cyclic conjugated macromolecules for optoelectronic applications. Here, we report donor-acceptor (D-A) with without π-spacer derivatives to tune antiferromagnetic couplings between unpaired electrons. The have a closed-shell electronic configuration show nonaromatic in singlet lowest triplet states. However, develop nearly pure open-shell diradical very high polyradical character, not...
High-spin ground-state organic materials with unique spin topology can significantly impact molecular magnetism, spintronics, and quantum computing devices. However, strategies to control the alignment of unpaired spins in different orbitals are not well understood. Here, we report modulating distribution along backbone high-spin donor-acceptor (D-A) conjugated polymers. Density functional theory calculations indicate that substitution heteroatoms (such as C, Si, N, Se) alters aromatic...
High-spin donor-acceptor conjugated polymers are extensively studied for their potential applications in magnetic and spintronic devices. Inter-chain charge transfer among these high-spin mainly depends on the nature of local structure thin film π-stacking between polymer chains. However, microscopic structural details polymeric materials rarely with an atomistic force field, molecular-level liquid phase remains ambiguous. Here, we have examined effects oligomer chain length, side chain,...
Polyradical character and global (anti)aromaticity are fundamental concepts that govern rational design of cyclic conjugated macromolecules for optoelectronic applications. Here, we have designed donor-acceptor (D-A) with ring topology along their pi-spacer derivatives, analyzed unique electronic properties density functional theory (DFT). The n = 8 16 repeat D-A units display similar singlet-triplet energy gap closed-shell configuration no diradical (y0 0). These also nonaromatic character,...