We present an extension of the Polarizable Continuum Model (PCM) to simulate solvent effects at diffuse interfaces with spherical symmetry, such as nanodroplets and micelles. We derive the form of the Green’s function for a spatially varying dielectric permittivity with spherical symmetry and exploit the integral equation formalism of the PCM for general dielectric environments to recast the solvation ...

At Organometallics, the Editorial Team has been highlighting a number of scientists that we feel have had a profound impact on the field and perhaps also on ourselves. In this editorial, I wish to introduce another of our Pioneers and Influencers, Professor Charlotte K. Williams from Oxford University. Professor Williams works on three things I love: homogeneous metal catalysts, carbon dioxide, and ...

The title compound, K+·C8H8BF3N3-, is a salt containing the chiral organic trifluoridoborate anion. The organic anions and potassium cations are tightly bound to each other by the coordination K-F [2.654 (3)-3.102 (3) Å] and K-N [2.951 (4)-3.338 (4) Å] interactions. Thus, the potassium cation adopts a nine-vertex coordination polyhedron, which can be described as a distorted monocapped tetragonal ...

As the ability to appraise the quality of every fish in a delivery in a consistent, objective, and rapid manner has numerous advantages for both sellers and buyers, there has been much research into methods to achieve this. One possible proxy for quality assessment is liquid loss, which correlates with undesirable sensory attributes. This study evaluated whether hyperspectral imaging could predict ...

Aims: The aim of this study was to use a sensitive method to screen and quantify 57 Vibrionaceae strains for the production of acyl-homoserine lactones (AHLs) and map the resulting AHL profiles onto a host phylogeny.<p> <p>Methods and Results: We used a high-performance liquid chromatography– tandem mass spectrometry (HPLC-MS/MS) protocol to measure AHLs in spent media after bacterial growth. ...

The current study reports the first comprehensive evaluation of a class of allelopathic terrestrial natural products as antifoulants in a marine setting. To investigate the antifouling potential of the natural dihydrostilbene scaffold, a library of 22 synthetic dihydrostilbenes with varying substitution patterns, many of which occur naturally in terrestrial plants, were prepared and assessed for ...

Objectives. To characterize the chromosome-encoded metallo-β-lactamase (MBL) from the psychrophilic, marine fish-pathogenic bacterium Aliivibrio salmonicida LFI1238 and check for the presence of the gene in other Aliivibrio isolates both connected to the fish-farming industry and from the environment. Methods. The MBL gene was cloned and intracellularly expressed in Escherichia coli. Kinetic ...

UV–vis spectrophotometric titrations have been carried out on <i>meso</i>-tris(<i>o/m/p</i>-aminophenyl)corrole (H₃[<i>o/m/p</i>-TAPC]) and meso-triphenylcorrole (H₃[TPC]) in dimethyl sulfoxide with methanesulfonic acid (MSA). Monoprotonation was found to result in hyperporphyrin spectra characterized by new, red-shifted, and intense Q bands. The effect was particularly dramatic ...

Bacterial genomes typically consist of one large chromosome, but can also include secondary replicons. These so-called multipartite genomes are scattered on the bacterial tree of life with the majority of cases belonging to Proteobacteria. Within the class gamma-proteobacteria, multipartite genomes are restricted to the two families <i>Vibrionaceae</i> and <i>Pseudoalteromonadaceae</i>. Whereas the ...

We demonstrate that the recently developed extended multi-state complete active space second-order perturbation theory (XMS-CASPT2) [Shiozaki et al., J. Chem. Phys., 2011, 135, 081106] provides qualitatively correct potential energy surfaces for low-lying excited singlet states of pyrazine, while the potential energy surfaces of the standard MS-CASPT2 methods are ill-behaved near the crossing ...