Multivariate analysis on the structure-activity parameters for nano CuO-catalyzed reduction reactions.

Understanding the origin of enhanced catalytic activity is critical to heterogeneous catalyst design. This is especially important for non-noble metal-based catalysts, notably metal oxides, which have recently emerged as viable alternatives for numerous thermal catalytic processes. For thermal catalytic reduction/hydrogenation using metal oxide nanoparticles, enhanced catalytic performance is typically attributed to increased surface area and oxygen vacancies.

Vibrational analyses of the reaction of oxymyoglobin with NO using a photolabile caged NO donor at cryogenic temperatures.

The NO dioxygenation reaction catalyzed by heme-containing globin proteins is a crucial aerobic detoxification pathway. Accordingly, the second order reaction of NO with oxymyoglobin and oxyhemoglobin has been the focus of a large number of kinetic and spectroscopic studies. Stopped-flow and rapid-freeze-quench (RFQ) measurements have provided evidence for the formation of a Fe(III)-nitrato complex with millisecond lifetime prior to release of the nitrate product, but the temporal resolution of these techniques is insufficient for the characterization of precursor species.

Activity assays of NnlA homologs suggest the natural product -nitroglycine is degraded by diverse bacteria.

Linear nitramines (R-N(R')NO; R' = H or alkyl) are toxic compounds, some with environmental relevance, while others are rare natural product nitramines. One of these natural product nitramines is -nitroglycine (NNG), which is produced by some strains and exhibits antibiotic activity towards Gram-negative bacteria. An NNG degrading heme enzyme, called NnlA, has recently been discovered in the genome of strain JS1663 ( NnlA).

Synergistic Steric and Electronic Effects on the Photoredox Catalysis by a Multivariate Library of Titania Metal-Organic Frameworks.

Metal-organic frameworks (MOFs) that display photoredox activity are attractive materials for sustainable photocatalysis. The ability to tune both their pore sizes and electronic structures based solely on the choice of the building blocks makes them amenable for systematic studies based on physical organic and reticular chemistry principles with high degrees of synthetic control. Here, we present a library of eleven isoreticular and multivariate (MTV) photoredox-active MOFs, UCFMOF-, and UCFMTV--% with a formula TiO[], where the links are linear oligo--arylene dicarboxylates with number of -arylene rings and mol% of multivariate links containing electron-donating groups (EDGs).

Particle Swarm Fitting of Spin Hamiltonians: Magnetic Circular Dichroism of Reduced and NO-Bound Flavodiiron Protein.

A particle swarm optimization (PSO) algorithm is described for the fitting of ground-state spin Hamiltonian parameters from variable-temperature/variable-field (VTVH) magnetic circular dichroism (MCD) data. This PSO algorithm is employed to define the ground state of two catalytic intermediates from a flavodiiron protein (FDP), a class of enzymes with nitric oxide reductase activity. The bimetallic iron active site of this enzyme proceeds through a biferrous intermediate and a mixed ferrous-{FeNO} intermediate during the catalytic cycle, and the MCD spectra of these intermediates are presented and analyzed.