The complexes trans-[PtBr2(NCNR2)2] (R2 = Me21, (CH2)52) were cocrystallized with 1,1,2,2-tetrabromoethane (tbe) in CH2Cl2 forming solvates 1·tbe and 2·tbe, respectively. In both solvates, tbe involved halogen bonding, viz. the C–Br···Br–Pt interactions, detected by single-crystal X-ray diffractions experiments. Appropriate density functional theory calculations (M06/def2-TZVP) performed for is...

In this work, computer simulation has been carried out, and the molecular parameters of oxygen a superoxide ion have calculated to select most optimal basis set functions for further quantum mechanical calculations that include presence reactive species. For each particle, equilibrium bond lengths averaged polarizabilities in continuous dielectric aqueous medium are obtained with Conductor-like...

Das potentiell interstellare Molekül Phosphormononitrid, eine metastabile Spezies, wurde durch Hochvakuum-Blitzpyrolyse ausgehend von (o-Phenyldioxyl)phosphinazid in kryogenen Matrizes generiert. Obwohl die PN-Streckschwingungsbande aufgrund ihrer geringen Infrarotintensität und mögliche Überlagerungen mit stärkeren Banden nicht direkt detektiert wurde, konnten o-Benzochinon, Kohlenstoffmonoxid...

Hydrogen bonding plays a crucial role in Brønsted acid catalysis. However, the hydrogen bond properties responsible for the activation of the substrate are still under debate. Here, we report an in depth study of the properties and geometries of the hydrogen bonds in (R)-TRIP imine complexes (TRIP: 3,3'-Bis(2,4,6-triisopropylphenyl)-1,1'-binaphthyl-2,2'-diylhydrogen phosphate). From NMR spectro...

The gas-phase structures of zinc and cadmium dications bound to serine (Ser) are investigated by infrared multiple photon dissociation (IRMPD) action spectroscopy using the free electron laser FELIX, in combination with ab initio calculations. To identify the structures of the experimentally observed species, [Zn(Ser-H)CH3CN](+) and CdCl(+)(Ser), the measured action spectra are compared to line...

Die Tabellen 1 und 3 in der Originalzuschrift enthalten falsch transferierte Daten für die Berechnungen auf dem Theorieniveau M06-2x/def2-TZVPP. richtigen Werte sind Tabelle 1: d(Te1–C1) 2.155 Å, d(Te1–C7) 2.160 d(N1⋅⋅⋅Te1) 2.789 α(N1⋅⋅⋅Te1–C1) 165.9°, α(C1–Te1–C7) 92.2° 3: 2.112 2.138 96.2°. Autoren haben außerdem festgestellt, dass Teile Hintergrundinformationen zu dieser Zuschrift aus einer ...

We report the implementation of a Fock-operator complete-active space self-consistent field (CAS-SCF) method combined with frozen-density embedding (FDE) into KOALA quantum-chemistry program. The is based on configuration interaction from an unrestricted reference determinant and able to treat electronic configurations such as singlet, triplet, or quintet states embedded in molecular environmen...

•Autonomous acquisition of datapoints for reactive force field training•Neural nudged-elastic band•Neural molecular dynamics•Switching from entropic to thermodynamic intermediate in solvents with high polarity In silico elucidation reaction mechanisms using density functional theory (DFT) can explain and predict experimental observations. However, because the computational cost accurate DFT sim...