Ab initio molecular dynamics (AIMD) simulations enable the accurate description of reactive molecule-surface scattering especially if energy transfer involving surface phonons is important. However, presently, the computational ...

The natural antibiotics CC-1065 and the duocarmycins are highly cytotoxic compounds which however are not suitable for cancer therapy due to their general toxicity. We have developed glycosidic prodrugs of seco-analogues ...

Thema des Nobelpreises für Chemie 2010 waren die palladiumkatalysierten Kupplungsreaktionen. Was aber kann der kleinere Bruder des Palladiums – das Nickel – in der synthetischen organischen Chemie leisten? Befindet sich ...

Anisole offers two similarly attractive hydrogen bond acceptor sites to an incoming hydrogen bond donor: its oxygen atom and its delocalized π electron system. Electronic structure calculations up to the CCSD(T)/AVTZ level ...

Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular ...

In this paper we present the aggregational motifs of the widely used alkali-metal cyclopentadienides (CpLi, CpNa, CpK, CpRb, CpCs) in THF-d8 solution estimated by ECC-DOSY NMR spectroscopy. They form monomeric contact ion ...

Understanding the mechanism of nanoparticle formation during synthesis is a key prerequisite for the rational design and engineering of desirable materials properties, yet remains elusive due to the difficulty of studying ...

The amino N atom in 4-aminobenzonitrile (ABN) and 4-(dimethylamino)benzonitrile (DMABN) has a pyramidal character, with values of 34(3) and 11.9 (3) c~, respectively, for the angle between the planes of the amino group ...

RfSeH 1 entsteht in einer Eintopfsynthese bei der Reaktion von RfLi [Rf = 2,4,6-Tris(trifluormethyl)phenyl] mit elementarem Selen und anschließender Umsetzung mit HBF4. Mit 1 konnte zum ersten Mal die Kristallstruktur eines ...

The reactions of CpzPb and Cp2p. with LiN=C('Bu)Ph (1:l; 2 or 3 equiv) in THF produce the isostructural complexes Pb[p.-N=C('Bu)Ph]3Li*THF (1) and Sn[p-N=C('Bu)Ph]3Li-THF (2), respectively. Complex 2 can also be prepared ...