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Articles 1 - 7 of 7
Full-Text Articles in Entire DC Network
Development Of Fertilizer Coatings From Polyglyoxylate-Polyester Blends Responsive To Root-Driven Ph Change., Spencer M Heuchan, Bo Fan, Jessica J Kowalski, Elizabeth R Gillies, Hugh A L Henry
Development Of Fertilizer Coatings From Polyglyoxylate-Polyester Blends Responsive To Root-Driven Ph Change., Spencer M Heuchan, Bo Fan, Jessica J Kowalski, Elizabeth R Gillies, Hugh A L Henry
Chemistry Publications
Many current controlled-release fertilizers (CRFs) are coated with nonbiodegradable polymers that can contribute to microplastic pollution. Here, coatings of self-immolative poly(ethyl glyoxylate) (PEtG) capped with a carbamate and blended with polycaprolactone (PCL) or poly(l-lactic acid) (PLA) were evaluated. They were designed to depolymerize and release fertilizers in the vicinity of plant roots, where the pH is lower than that in the surrounding environment. PEtG/PCL coatings exhibited significant temperature and pH effects, requiring 18 days at pH 5 and 30 °C, compared to 77 days at pH 7 and 22 °C, to reach 15% mass loss. Plant roots were also effective …
Altering The Optoelectronic Properties Of Boron Difluoride Formazanate Dyes Via Conjugation With Platinum(Ii)-Acetylides, Jasveer S. Dhindsa, Adyn Melenbacher, Stephanie M. Barbon, Martin J. Stillman, Joe Gilroy
Altering The Optoelectronic Properties Of Boron Difluoride Formazanate Dyes Via Conjugation With Platinum(Ii)-Acetylides, Jasveer S. Dhindsa, Adyn Melenbacher, Stephanie M. Barbon, Martin J. Stillman, Joe Gilroy
Chemistry Publications
The combination of π-conjugated organic compounds and Pt(II)-acetylides is a powerful strategy for the production of functional optoelectronic materials. The presence of the heavy element, Pt, in these compounds enhances electronic delocalization generally resulting in low-energy absorption and emission maxima and often leads to intersystem crossing, resulting in phosphorescence. When boron complexes of N-donor ligands, such as boron dipyrromethenes (BODIPYs), are involved the molecular and polymeric materials produced have properties that are advantageous for their use as oxygen-sensors, in triplet–triplet annihilation, and as the functional components of photovoltaics. Based on these exciting results, we endeavored to thoroughly examine the effect …
What Is The Accuracy Limit Of Adiabatic Linear-Response Tddft Using Exact Exchange–Correlation Potentials And Approximate Kernels?, Jaspreet Kaur, Egor Ospadov, Viktor N. Staroverov
What Is The Accuracy Limit Of Adiabatic Linear-Response Tddft Using Exact Exchange–Correlation Potentials And Approximate Kernels?, Jaspreet Kaur, Egor Ospadov, Viktor N. Staroverov
Chemistry Publications
Calculation of vertical excitation energies by the adiabatic linear-response time-dependent density-functional theory (TDDFT) requires static Kohn–Sham potentials and exchange–correlation kernels. When these quantities are derived from standard density-functional approximations (DFA), mean absolute errors (MAE) of the method are known to range from 0.2 eV to over 1 eV, depending on the functional and type of excitation. We investigate how the performance of TDDFT varies when increasingly accurate exchange–correlation potentials derived from Hartree–Fock (HF) and post-HF wavefunctions are combined with different approximate kernels. The lowest MAEs obtained in this manner for valence excitations are about 0.15–0.2 eV, which appears to be …
Poly(Ester Amide) Particles For Controlled Delivery Of Celecoxib., Ian J Villamagna, Trent N Gordon, Mark B Hurtig, Frank Beier, Elizabeth R Gillies
Poly(Ester Amide) Particles For Controlled Delivery Of Celecoxib., Ian J Villamagna, Trent N Gordon, Mark B Hurtig, Frank Beier, Elizabeth R Gillies
Chemistry Publications
Many potential pharmacological treatments for osteoarthritis can result in undesirable side effects due to the systemic administration of drugs, making the direct delivery of drugs to joints an attractive alternative. Poly(ester amide)s (PEAs) have been shown to exhibit promising properties for the development of particle-based intra-articular delivery vehicles. However, a limited range of PEA structures has been investigated. In this study, we prepared and characterized the properties of two different PEA particles composed of l-phenylalanine, sebacic acid, and either 1,4-butanediol or 1,8-octanediol (PBSe and POSe, respectively). The anti-inflammatory drug celecoxib (CXB) was encapsulated into the particles. Despite minor structural differences, …
Oxoborane Formation Turns On Formazanate-Based Photoluminescence, Ryan R. Maar, Nicholas A. Hoffman, Viktor N. Staroverov, Joe Gilroy
Oxoborane Formation Turns On Formazanate-Based Photoluminescence, Ryan R. Maar, Nicholas A. Hoffman, Viktor N. Staroverov, Joe Gilroy
Chemistry Publications
The synthesis of compounds containing multiple bonds to boron has challenged main-group chemists for decades. Despite significant progress, the possibility that the formation of such bonds can turn on photoluminescence has received minimal attention. We report an oxoborane (B=O) complex that is electronically stabilized by a formazanate ligand in the absence of significant steric bulk and, unlike the common BX2 (X = F, Cl) formazanate adducts, exhibits intense photoluminescence. The latter property was rationalized through density-functional calculations which indicated that the B=O bond enhances photoluminescence by drastically reducing differences between the ligand's geometries in the ground and excited states. …
Optoelectronic, Aggregation, And Redox Properties Of Double-Rotor Boron Difluoride Hydrazone Dyes, Daniela Cappello, Denis A.B. Therien, Viktor N. Staroverov, Francois Lagugne-Labarthet, Joe Gilroy
Optoelectronic, Aggregation, And Redox Properties Of Double-Rotor Boron Difluoride Hydrazone Dyes, Daniela Cappello, Denis A.B. Therien, Viktor N. Staroverov, Francois Lagugne-Labarthet, Joe Gilroy
Chemistry Publications
We develop the chemistry of boron difluoride hydrazone dyes (BODIHYs) bearing two aryl substituents and explore their properties. The low-energy absorption bands (λmax = 427–464 nm) of these dyes depend on the nature of the N-aryl groups appended to the BODIHY framework. Electron-donating and extended p-conjugated groups cause a red shift, whereas electron-withdrawing groups result in a blue shift. The title compounds were weakly photoluminescent in solution and strongly photoluminescent as thin films (λPL = 525–578 nm) with quantum yields of up to 18% and lifetimes of 1.1–1.7 ns, consistent with the dominant radiative decay through fluorescence. …
Protein Ions Generated By Native Electrospray Ionization: Comparison Of Gas Phase, Solution, And Crystal Structures., Maryam Bakhtiari, Lars Konermann
Protein Ions Generated By Native Electrospray Ionization: Comparison Of Gas Phase, Solution, And Crystal Structures., Maryam Bakhtiari, Lars Konermann
Chemistry Publications
Experiments and molecular dynamics (MD) simulations in the literature indicate that gaseous proteins generated by electrospray ionization (ESI) can retain native-like structures. However, the exact properties of these ions remain to be explored. Focusing on ubiquitin and lysozyme, we examined several pertinent questions. (1) We applied solvent MD runs to test whether the X-ray structures of both proteins are affected by crystal packing. Main and side-chain orientations were retained in solution, providing a justification for the hitherto unscrutinized approach of relying on crystal data for "solution" versus gas-phase comparisons. (2) Most earlier gas-phase protein MD investigations employed short (ns) simulation …