A5033717610- Nanocluster Synthesis and Applications
- Molecular Junctions and Nanostructures
- Quantum Dots Synthesis And Properties
- Luminescence and Fluorescent Materials
- Organic Light-Emitting Diodes Research
- Gold and Silver Nanoparticles Synthesis and Applications
- Nanoplatforms for cancer theranostics
- Porphyrin and Phthalocyanine Chemistry
- Catalysis and Hydrodesulfurization Studies
- Metal complexes synthesis and properties
- Chalcogenide Semiconductor Thin Films
- Photodynamic Therapy Research Studies
- Metal-Catalyzed Oxygenation Mechanisms
- Nonlinear Optical Materials Studies
- Advanced biosensing and bioanalysis techniques
- Advanced Nanomaterials in Catalysis
- Electrochemical Analysis and Applications
- Perovskite Materials and Applications
- Catalytic Cross-Coupling Reactions
- Lignin and Wood Chemistry
- Click Chemistry and Applications
- N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
- X-ray Diffraction in Crystallography
- Spectroscopy and Chemometric Analyses
- Carbon and Quantum Dots Applications
University of North Dakota
2021-2023
Colorado State University
2022-2023
North Dakota State University
2017-2022
North South University
2015
Six homo- or heteroleptic tricationic Ir(R1-tpy)(R2-tpy)3+ complexes (Ir1-Ir6, R1/R2 = Ph, 4'-N(CH3)2Ph, pyren-1-yl, 4'-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}Ph, tpy 2,2';6',2"-terpyridine) were synthesized and tested for photodynamic therapy (PDT) effects. The ground- excited-state characteristics of these studied systematically via spectroscopic methods quantum chemistry calculations. All possessed intraligand charge transfer (1ILCT) / metal-to-ligand (1MLCT) dominated transition(s) in...
Five heteroleptic tris-diimine ruthenium(II) complexes [RuL(N^N)2](PF6)2 (where L is 3,8-di(benzothiazolylfluorenyl)-1,10-phenanthroline and N^N 2,2'-bipyridine (bpy) (1), 1,10-phenanthroline (phen) (2), 1,4,8,9-tetraazatriphenylene (tatp) (3), dipyrido[3,2-a:2',3'-c]phenazine (dppz) (4), or benzo[i]dipyrido[3,2-a:2',3'-c]phenazine (dppn) (5), respectively) were synthesized. The influence of π-conjugation the ancillary ligands (N^N) on photophysical properties was investigated by...
We employed the TD-DFT method with different analyzing tools to systematically investigate absorption properties of C76H22 and C73H21 graphene quantum dots (GQD) oxygenous edge modification (oxidation −OH =O groups) three types N-doping defect. By change electronic structure, transition charge localization, non-carbon atomic orbital component, transfer magnitude, dipole moment, we found mechanisms in modulating GQD materials relevant bioimaging application. Both =O/–OH doped N can make a...
The synthesis, crystal structure, and photophysics of a series neutral cyclometalated iridium(III) complexes bearing substituted N-heterocyclic carbene (NHC) ancillary ligands ((C∧N)2Ir(R-NHC), where C∧N NHC refer to the cyclometalating ligand benzo[h]quinoline 1-phenylbenzimidazole, respectively) are reported. were with electron-withdrawing or -donating groups on C4' phenyl ring (R = NO2 (Ir1), CN (Ir2), H (Ir3), OCH3 (Ir4), N(CH3)2 (Ir5)) C5 benzimidazole (Ir6), (Ir7)). configuration Ir1...
Three heteroleptic bis-terpyridine ruthenium(II) complexes (Ru1-Ru3) [Ru(tpy-R1)(tpy-R2)]2+ (tpy = 2,2':6',2″-terpyridine, R1/R2 phenyl, 4-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}phenyl, pyren-1-yl, or 4-phenyl-BODIPY (boron dipyrromethene)) were synthesized and investigated for their potential applications as photosensitizers (PSs) photodynamic therapy. All displayed broad intense absorption band in the green spectral regions (450-600 nm), which arose from spin-allowed charge-transfer...
Lipoxygenase (LOX) enzymes produce important cell-signaling mediators, yet attempts to capture and characterize LOX–substrate complexes by X-ray co-crystallography are commonly unsuccessful, requiring development of alternative structural methods. We previously reported the structure complex soybean lipoxygenase, SLO, with substrate linoleic acid (LA), as visualized through integration 13C/1H electron nuclear double resonance (ENDOR) spectroscopy molecular dynamics (MD) computations....
Extending the bandwidth of triplet excited-state absorption in transition-metal complexes is appealing for developing broadband reverse saturable absorbers. Targeting this goal, five bis-terdentate iridium(III) (Ir1-Ir5) bearing trans-bis-cyclometalating (C^N^C) and 4'-R-2,2':6',2″-terpyridine (4'-R-tpy) ligands were synthesized. The effects structural variation cyclometalating substituents at tpy ligand on photophysics these have been systematically explored using spectroscopic methods...
Demand for the development of an automated and integrated refining process biofuels has increased in recent years due to lack generalized inspection tools. In bio-oil upgrading processes, all variables are maintained based on offline specification intermediates products. A real-time product specifications batch-wise monitoring can cause failure wasted resources. Therefore, there is a need fast accurate intermediates/product tool that be used reduce waste mitigate risk failure. To address...
Photoluminescence (PL) is one of the key experimental characterizations optoelectronic materials, including conjugated polymers (CPs). In this study, a simplified model an undoped cis-polyacetylene (cis-PA) oligomer was selected and used to explain mechanism photoluminescence CPs. Using combination ab initio electronic structure time-dependent density matrix methodology, photo-induced excited state dynamics were computed. We explored phonon-induced relaxation photoexcited for single cis-PA....
Semiconductor nanocrystals (NCs) have emerged as promising photocatalysts. However, NCs are often functionalized with complex ligand shells that contain not only charge acceptors but also other "spectator ligands" control NC solubility and affinity for target reactants. Here, we show spectator ligands passive observers of photoinduced transfer rather play an active role in this process. We find the rate electron from quantum-confined PbS to perylenediimide can be varied by over a factor 4...
The synthesis, photophysics, and electrochemiluminescence (ECL) of four water-soluble dinuclear Ir(III) Ru(II) complexes (1-4) terminally-capped by 4'-phenyl-2,2':6',2''-terpyridine (tpy) or 1,3-di(pyrid-2-yl)-4,6-dimethylbenzene (N^C^N) ligands linked a 2,7-bis(2,2':6',2''-terpyridyl)fluorene with oligoether chains on C9 are reported. impact the tpy N^C^N metal centers photophysical properties 1-4 was assessed spectroscopic methods including UV-vis absorption, emission, transient...
We investigate (1) electron-beam-induced plasmon absorption spectra of Ag molecular nanowire dimers and (2) energy transfer between two nanowires. employ linear-response time-dependent density functional theory (TDDFT) real-time TDDFT methods to simulate the plasmonic excitations, dynamics, corresponding electron loss spectrum for small models a single with four atoms An array different relative orientations nanowires initial excitation conditions resulting from applying an beam at positions...
DNA-wrapped silver nanoclusters (DNA-AgNCs) are known for their efficient luminescence. However, emission is highly sensitive to the DNA sequence, cluster size, and its charge state. To get better insights into photophysics of these hybrid systems, simulations based on density functional theory (DFT) performed. Our calculations elucidate effect structural conformations, charges, solvent polarity, passivating bases optical spectra DNA-AgNCs containing five six Ag atoms. It found that...
In sustainable chemical engineering, catalytic upgrading of lignocellulosic biomass has recently gained attention for producing renewable platform chemicals. To achieve maximal utilization, the underutilized lignin components is essential. Among various catalysts upgrading, supported vanadia (V2O5) are promising because their cost-effectiveness and tunability either dopant metals or catalyst supports. Here, we introduce computational studies to derive rational design guidelines V2O5...
Abstract Lipoxygenases (LOXs) are enzymes responsible for producing important cell signaling mediators and have been extensively studied their potential clinical relevance as well to advance our understanding of enzyme catalysis. The common inability capture characterize LOX-substrate complexes by Xray co-crystallography requires the development alternative structural methods. We previously reported integration 13 C/ 1 H electron nuclear double resonance (ENDOR) spectroscopy molecular...