Femtosecond ring-opening dynamics of 1,3-cyclohexadiene (CHD) in gas phase upon two-photon excitation at 400 nm (=3.1 eV) was investigated by time-resolved photoelectron spectroscopy using 42 nm (=29.5 eV) high harmonic photons probing the dynamics of the lower-lying occupied molecular orbitals (MOs), which are the fingerprints of the molecular structure. After 500 fs, the photoelectron intensi...

Quantum chemical calculations of the compound B2(NHC )2 and a thorough examination of the electronic structure with an energy decomposition analysis provide strong evidence for the appearance of boron–boron triple bond character. This holds for the model compound and for the isolated diboryne B2(NHC )2 of Braunschweig which has an even slightly shorter B–B bond. The bonding situation in the mol...

β-Diketiminato cyclopentadienyl and ferrocenylethynyl germylenes LGeR (L = HC[C(Me)N-2,6-iPr2C6H3]2, R = Cp () and C[triple bond, length as m-dash]CFc ()) were prepared and utilized to synthesize the Ge[double bond, length as m-dash]Te bond species. Reactions of , , and LGeC[triple bond, length as m-dash]CPh () with an excess of Te powder proceeded in toluene under reflux successfully yielded g...

All-electron density-functional calculations are performed to study atomic structure and electronic properties of the nonpolar surfaces, namely zinc blende ~110! and wurtzite (10 1̄ 0) of AlN. Both surfaces are modeled using a two-dimensional periodic slab allowing the relaxation of the first two surface layers in the calculations. The results predict a small layer rotation angle accompanied by ...

The cis peptide bond is a characteristic feature of turns in protein structures and can play the role of a hinge in protein folding. Such cis conformations are most commonly found at peptide bonds immediately preceding proline residues, as the cis and trans states for such bonds are close in energy. However, isomerization over the high rotational barrier is slow. In this study, we investigate h...

Quantum chemical calculations of the compound B2(NHC )2 and a thorough examination of the electronic structure with an energy decomposition analysis provide strong evidence for the appearance of boron–boron triple bond character. This holds for the model compound and for the isolated diboryne B2(NHC )2 of Braunschweig which has an even slightly shorter B–B bond. The bonding situation in the mol...

Dietary long-chain fatty acids (FA) may influence pathological processes involving endothelial activation, including inflammation and atherosclerosis. We have previously shown that the n-3 FA docosahexaenoate (DHA) inhibits endothelial activation in the range of nutritionally achievable plasma concentrations. The present study assessed structural determinants for this effect. Saturated, monouns...

The title compound, C(14)H(11)BrN(2)O(5)·2H(2)O, crystallizes as hydrogen-bonded sheets. The 2-hydr-oxy group on the benzyl-idene group forms an intra-molecular hydrogen bond to the N atom of the C=N double bond. The amino N atom is a hydrogen-bond donor to a water mol-ecule. The hydr-oxy group on the benzohydrazide group is a hydrogen-bond donor to one acceptor site, whereas each water mol-ecu...