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, ...

Down syndrome (DS) is a complex genetic disorder associated with substantial physical, cognitive, and behavioral challenges. Due to better treatment options for the physical co-morbidities of DS, the life expectancy of individuals with DS is beginning to approach that of the general population. However, the cognitive deficits seen in individuals with DS still cannot be addressed pharmacologically. ...

Medical devices with an effective anti-colonization surface are important tools for combatting healthcare-associated infections. Here, we investigated the anti-colonization efficacy of antimicrobial peptides covalently attached to a gold model surface. The gold surface was modified by a self-assembled polyethylene glycol monolayer with an acetylene terminus. The peptides were covalently connected ...

We investigate the effect of relativity on harmonic vibrational frequencies. Density functional theory (DFT) calculations using the four-component Dirac–Coulomb Hamiltonian have been performed for 15 hydrides (H₂X, X = O, S, Se, Te, Po; XH₃, X = N, P, As, Sb, Bi; and XH₄, X = C, Si, Ge, Sn, Pb) as well as for HC≡CPbH₃. The vibrational frequencies have been ...

A series of novel ferrocenylsubphthalocyanine dyads Y-BSubPc(H)₁₂ with ferrocenylcarboxylic acids Y-H = (FcCH₂CO₂-H), (Fc(CH₂)₃CO₂-H) or (FcCO(CH₂)₂CO₂-H) in the axial position were synthesized from the parent Cl-BSubPc(H)₁₂ via an activated triflate-SubPc intermediate. UV/Vis data revealed ...

Oligopyrroles form a versatile class of redox-active ligands and electron reservoirs. Although the stabilization of radicals within oligopyrrolic π systems is more common for macrocyclic ligands, bidentate dipyrrindiones are emerging as compact platforms for one-electron redox chemistry in transition-metal complexes. We report the synthesis of a bis(aqua) palladium(II) dipyrrindione complex and its ...

Extensive DFT calculations with several exchange–correlation functionals indicate that molybdenum-dichlorido Viking helmet corroles are noninnocent with significant Mo^IV-corrole^˙2− character. The effect is mediated by a Mo(4d)-corrole(π) orbital interaction similar to that postulated for MnCl, FeCl and FeNO corroles. The effect also appears to operate in tungsten-dichlorido ...

A highly efficient and catalyst-free protocol is reported for the synthesis of quinoxalines via the classical cyclocondensation reaction between aryldiamines and dicarbonyl compounds. Remarkably simple and green reaction conditions employing methanol as solvent afforded medium to excellent yield of quinoxalines after only one-minute reaction time at ambient temperature. The conditions allow at least ...

Halogen bonding is a flourishing field of research, but has for long been little recognized. The same goes for its scientific hero, Odd Hassel, who laid the foundations for all current developments. The crystallographic observation of halogen−oxygen interatomic distances shorter than the sum of the van der Waals radii of the involved atoms, and the interpretation of this phenomenon as a charge-transfer ...

En stor del av undervisningen i realfagene ved norske universiteter blir utført av stipendiater eller studenter fra tidligere kull. Fokus på opplæring av denne gruppen undervisere kan bidra til en positiv effekt på undervisningskvalitet og studentenes læring. Det varierer imidlertid fra institusjon til institusjon om det finnes en slik type opplæring og omfang og kvalitet på denne opplæringen kan ...