We demonstrate that spin-vibronic coupling is the most significant mechanism in vibrational coherence transfer (VCT) from the singlet (S₁) to the triplet (T₁) state of the [Pt₂(P₂O₅H₂)₄]^4– complex. Our time-dependent correlation function-based study shows that the rate of intersystem crossing (<i>k</i>_ISC) ...

The difference in [3 + 2] cycloaddition reactivity between fac- [MO₃(tacn)]⁺ (M = Re, ⁹⁹Tc; tacn = 1,4,7-triazacyclononane) complexes has been reexamined with a selection of unsaturated substrates including sodium 4- vinylbenzenesulfonate, norbornene, 2-butyne, and 2-methyl-3-butyn-2-ol (2MByOH). None of the substrates was found to react with the Re cation in water ...

Background: Several members of the bacterial Halomonadacea family are natural producers of polyhydroxyalkanoates (PHA), which are promising materials for use as biodegradable bioplastics. Type-strain species of Cobetia are designated PHA positive, and recent studies have demonstrated relatively high PHA production for a few strains within this genus. Industrially relevant PHA producers may therefore ...

Atmospheric pollution has many profound effects on human health, ecosystems, and the climate. Of concern are high concentrations and deposition of reactive nitrogen (N_r) species, especially of reduced N (gaseous NH₃, particulate NH₄ ⁺). Atmospheric chemistry and transport models (ACTMs) are crucial to understanding sources and impacts of N_r ...

Localization of molecular orbitals finds its importance in the representation of chemical bonding (and antibonding) and in the local correlation treatments beyond mean-field approximation. In this paper, we generalize the intrinsic atomic and bonding orbitals [G. Knizia, J. Chem. Theory Comput. 2013, 9, 11, 4834–4843] to relativistic applications using complex and quaternion spinors, as well as to ...

A detailed TDDFT study (with all-electron STO-TZ2P basis sets and the COSMO solvation model) has been carried out on the effect of diprotonation on the UV−vis−NIR spectra of free-base tetraphenylporphyrin and tetrakis(p-aminophenyl)porphyrin. The diprotonated forms have been modeled as their bis-formate complexes, i.e., as so-called porphyrin diacids. The dramatic redshift of the Q-band of ...

Vilsmeier–Haack formylation of ReO and Au meso-triarylcorroles over 16–18 hours affords moderate to good yields (47–65%) of the ReO-3-formyl and Au-3,17-diformyl derivatives in a highly regioselective manner. Formylation was found to effect substantial upshifts for redox potentials (especially the reduction potentials) as well as significant to dramatic redshifts for both the Soret and Q bands.

Stationary and slow-moving marine organisms regularly employ a natural product chemical defense to prevent being colonized by marine micro- and macroorganisms. While these natural antifoulants can be structurally diverse, they often display highly conserved chemistries and physicochemical properties, suggesting a natural marine antifouling pharmacophore. In our current report, we investigate the ...

Transition metal-catalyzed reactions invariably include steps where ligands associate or dissociate. In order to obtain reliable energies for such reactions, sufficiently large basis sets need to be employed. In this paper, we have used high-precision multiwavelet calculations to compute the metal–ligand association energies for 27 transition metal complexes with common ligands, such as H2, CO, ...

Oppgaven omhandler syntesen av mulige metallo-beta-lactamaser inhibitorer.